USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 489 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 81 HIS : no HD1:sc= -0.175 X(o=-0.23,f=-0.053) USER MOD Set 1.2: A 82 ASN : amide:sc= -0.0533 K(o=-0.23,f=-1.4) USER MOD Set 2.1: A 66 SER OG : rot -67:sc= 0.224! USER MOD Set 2.2: A 96 TYR OH : rot -7:sc= 0.686 USER MOD Set 3.1: A 62 TYR OH : rot 180:sc= 0.781 USER MOD Set 3.2: A 86 ASN : amide:sc= 1.29 K(o=2.1,f=-4.2!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 159:sc= 2.37 (180deg=2.26) USER MOD Single : A 45 TYR OH : rot 24:sc= 0.428 USER MOD Single : A 56 SER OG : rot -160:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -24:sc= 0.281 USER MOD Single : A 63 HIS : no HD1:sc= -0.811 K(o=-0.81,f=-0.26) USER MOD Single : A 64 TYR OH : rot 120:sc= -0.864 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -165:sc= -0.0434 (180deg=-0.253) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 THR OG1 : rot 36:sc= 0.272 USER MOD Single : A 88 THR OG1 : rot 71:sc= 0.392 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot -115:sc= 0.859 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.240 2.082 -6.618 1.00 3.10 N ATOM 75 CA PHE A 39 -15.626 1.447 -5.443 1.00 74.54 C ATOM 76 C PHE A 39 -14.288 0.775 -5.788 1.00 31.20 C ATOM 77 O PHE A 39 -14.254 -0.372 -6.246 1.00 73.33 O ATOM 78 CB PHE A 39 -16.593 0.419 -4.835 1.00 24.52 C ATOM 79 CG PHE A 39 -17.841 1.041 -4.266 1.00 62.22 C ATOM 80 CD1 PHE A 39 -18.934 1.310 -5.078 1.00 33.45 C ATOM 81 CD2 PHE A 39 -17.918 1.367 -2.920 1.00 24.00 C ATOM 82 CE1 PHE A 39 -20.072 1.895 -4.557 1.00 20.24 C ATOM 83 CE2 PHE A 39 -19.054 1.950 -2.396 1.00 0.23 C ATOM 84 CZ PHE A 39 -20.130 2.214 -3.214 1.00 12.31 C ATOM 0 HA PHE A 39 -15.421 2.230 -4.713 1.00 74.54 H new ATOM 0 HB2 PHE A 39 -16.872 -0.304 -5.601 1.00 24.52 H new ATOM 0 HB3 PHE A 39 -16.079 -0.133 -4.048 1.00 24.52 H new ATOM 0 HD1 PHE A 39 -18.894 1.059 -6.128 1.00 33.45 H new ATOM 0 HD2 PHE A 39 -17.078 1.162 -2.273 1.00 24.00 H new ATOM 0 HE1 PHE A 39 -20.915 2.103 -5.199 1.00 20.24 H new ATOM 0 HE2 PHE A 39 -19.099 2.199 -1.346 1.00 0.23 H new ATOM 0 HZ PHE A 39 -21.019 2.671 -2.806 1.00 12.31 H new ATOM 94 N THR A 40 -13.188 1.500 -5.578 1.00 24.35 N ATOM 95 CA THR A 40 -11.841 0.963 -5.824 1.00 23.32 C ATOM 96 C THR A 40 -10.884 1.285 -4.671 1.00 34.42 C ATOM 97 O THR A 40 -10.983 2.335 -4.030 1.00 14.21 O ATOM 98 CB THR A 40 -11.210 1.515 -7.128 1.00 72.01 C ATOM 99 OG1 THR A 40 -11.091 2.947 -7.064 1.00 34.45 O ATOM 100 CG2 THR A 40 -12.029 1.124 -8.356 1.00 63.24 C ATOM 0 H THR A 40 -13.200 2.462 -5.238 1.00 24.35 H new ATOM 0 HA THR A 40 -11.975 -0.115 -5.915 1.00 23.32 H new ATOM 0 HB THR A 40 -10.218 1.073 -7.222 1.00 72.01 H new ATOM 0 HG1 THR A 40 -10.689 3.279 -7.894 1.00 34.45 H new ATOM 0 HG21 THR A 40 -11.557 1.528 -9.252 1.00 63.24 H new ATOM 0 HG22 THR A 40 -12.078 0.038 -8.430 1.00 63.24 H new ATOM 0 HG23 THR A 40 -13.038 1.527 -8.264 1.00 63.24 H new ATOM 108 N VAL A 41 -9.952 0.376 -4.421 1.00 2.15 N ATOM 109 CA VAL A 41 -8.919 0.565 -3.401 1.00 21.34 C ATOM 110 C VAL A 41 -7.528 0.655 -4.039 1.00 54.40 C ATOM 111 O VAL A 41 -6.984 -0.353 -4.484 1.00 11.34 O ATOM 112 CB VAL A 41 -8.919 -0.608 -2.395 1.00 22.12 C ATOM 113 CG1 VAL A 41 -7.825 -0.431 -1.341 1.00 1.21 C ATOM 114 CG2 VAL A 41 -10.289 -0.759 -1.741 1.00 1.10 C ATOM 0 H VAL A 41 -9.887 -0.513 -4.916 1.00 2.15 H new ATOM 0 HA VAL A 41 -9.146 1.496 -2.882 1.00 21.34 H new ATOM 0 HB VAL A 41 -8.703 -1.524 -2.946 1.00 22.12 H new ATOM 0 HG11 VAL A 41 -7.849 -1.271 -0.647 1.00 1.21 H new ATOM 0 HG12 VAL A 41 -6.852 -0.392 -1.830 1.00 1.21 H new ATOM 0 HG13 VAL A 41 -7.994 0.497 -0.794 1.00 1.21 H new ATOM 0 HG21 VAL A 41 -10.266 -1.591 -1.037 1.00 1.10 H new ATOM 0 HG22 VAL A 41 -10.542 0.159 -1.211 1.00 1.10 H new ATOM 0 HG23 VAL A 41 -11.039 -0.954 -2.508 1.00 1.10 H new ATOM 124 N LYS A 42 -6.955 1.853 -4.096 1.00 61.35 N ATOM 125 CA LYS A 42 -5.591 2.003 -4.604 1.00 30.23 C ATOM 126 C LYS A 42 -4.568 1.687 -3.514 1.00 43.25 C ATOM 127 O LYS A 42 -4.649 2.208 -2.401 1.00 13.45 O ATOM 128 CB LYS A 42 -5.326 3.423 -5.118 1.00 1.00 C ATOM 129 CG LYS A 42 -3.959 3.559 -5.801 1.00 2.04 C ATOM 130 CD LYS A 42 -3.295 4.904 -5.518 1.00 33.25 C ATOM 131 CE LYS A 42 -1.980 5.061 -6.282 1.00 24.11 C ATOM 132 NZ LYS A 42 -1.442 6.450 -6.208 1.00 10.44 N ATOM 0 H LYS A 42 -7.402 2.722 -3.803 1.00 61.35 H new ATOM 0 HA LYS A 42 -5.489 1.300 -5.431 1.00 30.23 H new ATOM 0 HB2 LYS A 42 -6.109 3.702 -5.823 1.00 1.00 H new ATOM 0 HB3 LYS A 42 -5.383 4.123 -4.285 1.00 1.00 H new ATOM 0 HG2 LYS A 42 -3.305 2.756 -5.461 1.00 2.04 H new ATOM 0 HG3 LYS A 42 -4.081 3.437 -6.877 1.00 2.04 H new ATOM 0 HD2 LYS A 42 -3.975 5.710 -5.795 1.00 33.25 H new ATOM 0 HD3 LYS A 42 -3.107 4.999 -4.448 1.00 33.25 H new ATOM 0 HE2 LYS A 42 -1.243 4.367 -5.878 1.00 24.11 H new ATOM 0 HE3 LYS A 42 -2.135 4.789 -7.326 1.00 24.11 H new ATOM 0 HZ1 LYS A 42 -0.423 6.439 -6.414 1.00 10.44 H new ATOM 0 HZ2 LYS A 42 -1.929 7.049 -6.905 1.00 10.44 H new ATOM 0 HZ3 LYS A 42 -1.598 6.832 -5.254 1.00 10.44 H new ATOM 146 N VAL A 43 -3.609 0.838 -3.835 1.00 71.55 N ATOM 147 CA VAL A 43 -2.513 0.547 -2.922 1.00 74.32 C ATOM 148 C VAL A 43 -1.251 1.316 -3.342 1.00 72.22 C ATOM 149 O VAL A 43 -0.682 1.058 -4.402 1.00 2.41 O ATOM 150 CB VAL A 43 -2.204 -0.970 -2.874 1.00 22.23 C ATOM 151 CG1 VAL A 43 -1.213 -1.276 -1.756 1.00 31.22 C ATOM 152 CG2 VAL A 43 -3.485 -1.783 -2.698 1.00 11.40 C ATOM 0 H VAL A 43 -3.565 0.336 -4.722 1.00 71.55 H new ATOM 0 HA VAL A 43 -2.820 0.867 -1.926 1.00 74.32 H new ATOM 0 HB VAL A 43 -1.753 -1.256 -3.824 1.00 22.23 H new ATOM 0 HG11 VAL A 43 -1.006 -2.346 -1.736 1.00 31.22 H new ATOM 0 HG12 VAL A 43 -0.286 -0.731 -1.932 1.00 31.22 H new ATOM 0 HG13 VAL A 43 -1.637 -0.970 -0.800 1.00 31.22 H new ATOM 0 HG21 VAL A 43 -3.241 -2.845 -2.667 1.00 11.40 H new ATOM 0 HG22 VAL A 43 -3.973 -1.496 -1.767 1.00 11.40 H new ATOM 0 HG23 VAL A 43 -4.157 -1.589 -3.534 1.00 11.40 H new ATOM 162 N GLU A 44 -0.827 2.262 -2.508 1.00 74.30 N ATOM 163 CA GLU A 44 0.376 3.054 -2.780 1.00 31.33 C ATOM 164 C GLU A 44 1.583 2.538 -1.988 1.00 60.20 C ATOM 165 O GLU A 44 1.570 2.481 -0.759 1.00 51.00 O ATOM 166 CB GLU A 44 0.138 4.520 -2.393 1.00 53.01 C ATOM 167 CG GLU A 44 -1.155 5.099 -2.938 1.00 33.02 C ATOM 168 CD GLU A 44 -1.313 6.582 -2.644 1.00 31.24 C ATOM 169 OE1 GLU A 44 -1.514 6.938 -1.468 1.00 24.52 O ATOM 170 OE2 GLU A 44 -1.232 7.388 -3.592 1.00 21.01 O ATOM 0 H GLU A 44 -1.298 2.501 -1.635 1.00 74.30 H new ATOM 0 HA GLU A 44 0.587 2.967 -3.846 1.00 31.33 H new ATOM 0 HB2 GLU A 44 0.131 4.602 -1.306 1.00 53.01 H new ATOM 0 HB3 GLU A 44 0.973 5.121 -2.753 1.00 53.01 H new ATOM 0 HG2 GLU A 44 -1.191 4.942 -4.016 1.00 33.02 H new ATOM 0 HG3 GLU A 44 -1.998 4.557 -2.509 1.00 33.02 H new ATOM 177 N TYR A 45 2.626 2.163 -2.713 1.00 42.40 N ATOM 178 CA TYR A 45 3.882 1.735 -2.107 1.00 73.20 C ATOM 179 C TYR A 45 4.865 2.910 -2.104 1.00 73.43 C ATOM 180 O TYR A 45 5.539 3.177 -3.099 1.00 43.41 O ATOM 181 CB TYR A 45 4.443 0.540 -2.887 1.00 13.51 C ATOM 182 CG TYR A 45 3.422 -0.568 -3.068 1.00 52.14 C ATOM 183 CD1 TYR A 45 2.558 -0.563 -4.157 1.00 21.45 C ATOM 184 CD2 TYR A 45 3.306 -1.603 -2.145 1.00 34.12 C ATOM 185 CE1 TYR A 45 1.613 -1.552 -4.326 1.00 12.43 C ATOM 186 CE2 TYR A 45 2.361 -2.601 -2.310 1.00 51.11 C ATOM 187 CZ TYR A 45 1.517 -2.568 -3.404 1.00 34.20 C ATOM 188 OH TYR A 45 0.572 -3.556 -3.575 1.00 20.31 O ATOM 0 H TYR A 45 2.628 2.146 -3.733 1.00 42.40 H new ATOM 0 HA TYR A 45 3.718 1.421 -1.076 1.00 73.20 H new ATOM 0 HB2 TYR A 45 4.785 0.877 -3.865 1.00 13.51 H new ATOM 0 HB3 TYR A 45 5.314 0.145 -2.363 1.00 13.51 H new ATOM 0 HD1 TYR A 45 2.629 0.232 -4.885 1.00 21.45 H new ATOM 0 HD2 TYR A 45 3.963 -1.628 -1.288 1.00 34.12 H new ATOM 0 HE1 TYR A 45 0.951 -1.529 -5.179 1.00 12.43 H new ATOM 0 HE2 TYR A 45 2.284 -3.401 -1.588 1.00 51.11 H new ATOM 0 HH TYR A 45 0.336 -3.622 -4.524 1.00 20.31 H new ATOM 198 N VAL A 46 4.936 3.615 -0.981 1.00 73.53 N ATOM 199 CA VAL A 46 5.581 4.931 -0.932 1.00 13.34 C ATOM 200 C VAL A 46 6.785 4.963 0.023 1.00 74.33 C ATOM 201 O VAL A 46 6.948 4.084 0.866 1.00 11.11 O ATOM 202 CB VAL A 46 4.552 6.005 -0.485 1.00 22.41 C ATOM 203 CG1 VAL A 46 3.330 6.021 -1.412 1.00 62.12 C ATOM 204 CG2 VAL A 46 4.125 5.771 0.964 1.00 4.13 C ATOM 0 H VAL A 46 4.556 3.301 -0.088 1.00 73.53 H new ATOM 0 HA VAL A 46 5.947 5.143 -1.937 1.00 13.34 H new ATOM 0 HB VAL A 46 5.035 6.980 -0.550 1.00 22.41 H new ATOM 0 HG11 VAL A 46 2.627 6.783 -1.074 1.00 62.12 H new ATOM 0 HG12 VAL A 46 3.648 6.247 -2.430 1.00 62.12 H new ATOM 0 HG13 VAL A 46 2.845 5.045 -1.392 1.00 62.12 H new ATOM 0 HG21 VAL A 46 3.404 6.534 1.259 1.00 4.13 H new ATOM 0 HG22 VAL A 46 3.668 4.786 1.054 1.00 4.13 H new ATOM 0 HG23 VAL A 46 4.998 5.827 1.614 1.00 4.13 H new ATOM 214 N ASP A 47 7.628 5.985 -0.123 1.00 54.11 N ATOM 215 CA ASP A 47 8.796 6.153 0.745 1.00 60.21 C ATOM 216 C ASP A 47 8.399 6.754 2.103 1.00 40.41 C ATOM 217 O ASP A 47 7.215 6.938 2.399 1.00 40.11 O ATOM 218 CB ASP A 47 9.835 7.050 0.062 1.00 63.33 C ATOM 219 CG ASP A 47 9.400 8.506 0.007 1.00 23.42 C ATOM 220 OD1 ASP A 47 8.351 8.796 -0.588 1.00 33.14 O ATOM 221 OD2 ASP A 47 10.102 9.363 0.574 1.00 75.43 O ATOM 0 H ASP A 47 7.525 6.709 -0.834 1.00 54.11 H new ATOM 0 HA ASP A 47 9.228 5.168 0.922 1.00 60.21 H new ATOM 0 HB2 ASP A 47 10.782 6.977 0.597 1.00 63.33 H new ATOM 0 HB3 ASP A 47 10.013 6.689 -0.951 1.00 63.33 H new ATOM 226 N ALA A 48 9.398 7.092 2.912 1.00 1.40 N ATOM 227 CA ALA A 48 9.161 7.614 4.260 1.00 33.32 C ATOM 228 C ALA A 48 8.474 8.990 4.262 1.00 64.00 C ATOM 229 O ALA A 48 7.896 9.396 5.275 1.00 2.33 O ATOM 230 CB ALA A 48 10.475 7.671 5.032 1.00 74.43 C ATOM 0 H ALA A 48 10.383 7.015 2.660 1.00 1.40 H new ATOM 0 HA ALA A 48 8.473 6.927 4.753 1.00 33.32 H new ATOM 0 HB1 ALA A 48 10.292 8.060 6.034 1.00 74.43 H new ATOM 0 HB2 ALA A 48 10.899 6.669 5.104 1.00 74.43 H new ATOM 0 HB3 ALA A 48 11.175 8.325 4.511 1.00 74.43 H new ATOM 236 N ASP A 49 8.532 9.705 3.140 1.00 45.53 N ATOM 237 CA ASP A 49 7.898 11.025 3.034 1.00 74.15 C ATOM 238 C ASP A 49 6.474 10.936 2.464 1.00 22.21 C ATOM 239 O ASP A 49 5.689 11.882 2.581 1.00 40.33 O ATOM 240 CB ASP A 49 8.756 11.959 2.180 1.00 35.21 C ATOM 241 CG ASP A 49 10.055 12.337 2.873 1.00 30.33 C ATOM 242 OD1 ASP A 49 10.002 12.764 4.046 1.00 60.12 O ATOM 243 OD2 ASP A 49 11.134 12.216 2.251 1.00 53.34 O ATOM 0 H ASP A 49 9.009 9.397 2.292 1.00 45.53 H new ATOM 0 HA ASP A 49 7.820 11.432 4.042 1.00 74.15 H new ATOM 0 HB2 ASP A 49 8.980 11.476 1.229 1.00 35.21 H new ATOM 0 HB3 ASP A 49 8.191 12.863 1.953 1.00 35.21 H new ATOM 248 N GLY A 50 6.141 9.801 1.855 1.00 43.51 N ATOM 249 CA GLY A 50 4.791 9.593 1.339 1.00 40.24 C ATOM 250 C GLY A 50 4.668 9.799 -0.168 1.00 61.44 C ATOM 251 O GLY A 50 3.684 10.366 -0.646 1.00 74.31 O ATOM 0 H GLY A 50 6.779 9.019 1.708 1.00 43.51 H new ATOM 0 HA2 GLY A 50 4.470 8.581 1.585 1.00 40.24 H new ATOM 0 HA3 GLY A 50 4.109 10.276 1.846 1.00 40.24 H new ATOM 255 N ALA A 51 5.668 9.346 -0.916 1.00 41.43 N ATOM 256 CA ALA A 51 5.617 9.363 -2.390 1.00 70.52 C ATOM 257 C ALA A 51 5.860 7.957 -2.952 1.00 41.25 C ATOM 258 O ALA A 51 6.860 7.318 -2.622 1.00 4.43 O ATOM 259 CB ALA A 51 6.639 10.349 -2.949 1.00 75.24 C ATOM 0 H ALA A 51 6.531 8.959 -0.533 1.00 41.43 H new ATOM 0 HA ALA A 51 4.623 9.688 -2.697 1.00 70.52 H new ATOM 0 HB1 ALA A 51 6.587 10.348 -4.038 1.00 75.24 H new ATOM 0 HB2 ALA A 51 6.421 11.350 -2.576 1.00 75.24 H new ATOM 0 HB3 ALA A 51 7.640 10.054 -2.633 1.00 75.24 H new ATOM 265 N GLU A 52 4.943 7.465 -3.787 1.00 64.35 N ATOM 266 CA GLU A 52 5.001 6.069 -4.242 1.00 14.34 C ATOM 267 C GLU A 52 6.257 5.784 -5.077 1.00 65.21 C ATOM 268 O GLU A 52 6.450 6.304 -6.176 1.00 64.41 O ATOM 269 CB GLU A 52 3.713 5.676 -4.982 1.00 3.54 C ATOM 270 CG GLU A 52 3.491 6.431 -6.270 1.00 33.42 C ATOM 271 CD GLU A 52 2.115 6.180 -6.888 1.00 42.14 C ATOM 272 OE1 GLU A 52 1.928 5.139 -7.555 1.00 74.21 O ATOM 273 OE2 GLU A 52 1.209 7.021 -6.700 1.00 4.13 O ATOM 0 H GLU A 52 4.160 8.002 -4.160 1.00 64.35 H new ATOM 0 HA GLU A 52 5.075 5.439 -3.355 1.00 14.34 H new ATOM 0 HB2 GLU A 52 3.742 4.608 -5.199 1.00 3.54 H new ATOM 0 HB3 GLU A 52 2.861 5.844 -4.323 1.00 3.54 H new ATOM 0 HG2 GLU A 52 3.608 7.498 -6.082 1.00 33.42 H new ATOM 0 HG3 GLU A 52 4.261 6.147 -6.987 1.00 33.42 H new ATOM 280 N ILE A 53 7.117 4.950 -4.507 1.00 63.12 N ATOM 281 CA ILE A 53 8.405 4.593 -5.104 1.00 54.03 C ATOM 282 C ILE A 53 8.291 3.346 -5.984 1.00 10.11 C ATOM 283 O ILE A 53 9.297 2.809 -6.455 1.00 60.55 O ATOM 284 CB ILE A 53 9.443 4.310 -3.991 1.00 74.53 C ATOM 285 CG1 ILE A 53 8.879 3.251 -3.027 1.00 21.31 C ATOM 286 CG2 ILE A 53 9.804 5.596 -3.250 1.00 14.01 C ATOM 287 CD1 ILE A 53 9.824 2.855 -1.922 1.00 44.24 C ATOM 0 H ILE A 53 6.942 4.497 -3.610 1.00 63.12 H new ATOM 0 HA ILE A 53 8.722 5.434 -5.720 1.00 54.03 H new ATOM 0 HB ILE A 53 10.359 3.925 -4.440 1.00 74.53 H new ATOM 0 HG12 ILE A 53 7.959 3.633 -2.584 1.00 21.31 H new ATOM 0 HG13 ILE A 53 8.612 2.362 -3.598 1.00 21.31 H new ATOM 0 HG21 ILE A 53 10.535 5.375 -2.472 1.00 14.01 H new ATOM 0 HG22 ILE A 53 10.228 6.314 -3.952 1.00 14.01 H new ATOM 0 HG23 ILE A 53 8.907 6.018 -2.796 1.00 14.01 H new ATOM 0 HD11 ILE A 53 9.349 2.106 -1.288 1.00 44.24 H new ATOM 0 HD12 ILE A 53 10.735 2.441 -2.354 1.00 44.24 H new ATOM 0 HD13 ILE A 53 10.072 3.732 -1.324 1.00 44.24 H new ATOM 299 N ALA A 54 7.066 2.885 -6.199 1.00 22.21 N ATOM 300 CA ALA A 54 6.837 1.635 -6.921 1.00 73.34 C ATOM 301 C ALA A 54 5.414 1.571 -7.481 1.00 44.11 C ATOM 302 O ALA A 54 4.501 2.178 -6.920 1.00 30.12 O ATOM 303 CB ALA A 54 7.103 0.447 -6.000 1.00 14.11 C ATOM 0 H ALA A 54 6.216 3.354 -5.886 1.00 22.21 H new ATOM 0 HA ALA A 54 7.527 1.594 -7.764 1.00 73.34 H new ATOM 0 HB1 ALA A 54 6.930 -0.481 -6.545 1.00 14.11 H new ATOM 0 HB2 ALA A 54 8.136 0.478 -5.655 1.00 14.11 H new ATOM 0 HB3 ALA A 54 6.432 0.494 -5.142 1.00 14.11 H new ATOM 309 N PRO A 55 5.208 0.842 -8.603 1.00 52.13 N ATOM 310 CA PRO A 55 3.880 0.672 -9.203 1.00 13.52 C ATOM 311 C PRO A 55 2.797 0.308 -8.185 1.00 61.41 C ATOM 312 O PRO A 55 3.043 -0.412 -7.215 1.00 51.33 O ATOM 313 CB PRO A 55 4.057 -0.463 -10.220 1.00 42.02 C ATOM 314 CG PRO A 55 5.481 -0.924 -10.104 1.00 4.34 C ATOM 315 CD PRO A 55 6.244 0.164 -9.394 1.00 44.30 C ATOM 0 HA PRO A 55 3.541 1.607 -9.649 1.00 13.52 H new ATOM 0 HB2 PRO A 55 3.367 -1.281 -10.012 1.00 42.02 H new ATOM 0 HB3 PRO A 55 3.844 -0.115 -11.231 1.00 42.02 H new ATOM 0 HG2 PRO A 55 5.539 -1.860 -9.548 1.00 4.34 H new ATOM 0 HG3 PRO A 55 5.906 -1.112 -11.090 1.00 4.34 H new ATOM 0 HD2 PRO A 55 7.031 -0.244 -8.760 1.00 44.30 H new ATOM 0 HD3 PRO A 55 6.723 0.845 -10.098 1.00 44.30 H new ATOM 323 N SER A 56 1.591 0.789 -8.442 1.00 62.14 N ATOM 324 CA SER A 56 0.489 0.673 -7.493 1.00 24.03 C ATOM 325 C SER A 56 -0.626 -0.246 -8.008 1.00 34.45 C ATOM 326 O SER A 56 -0.771 -0.458 -9.216 1.00 33.44 O ATOM 327 CB SER A 56 -0.055 2.072 -7.191 1.00 43.24 C ATOM 328 OG SER A 56 -0.456 2.747 -8.372 1.00 3.11 O ATOM 0 H SER A 56 1.347 1.269 -9.308 1.00 62.14 H new ATOM 0 HA SER A 56 0.868 0.216 -6.579 1.00 24.03 H new ATOM 0 HB2 SER A 56 -0.904 1.993 -6.511 1.00 43.24 H new ATOM 0 HB3 SER A 56 0.710 2.657 -6.680 1.00 43.24 H new ATOM 0 HG SER A 56 -0.493 3.711 -8.201 1.00 3.11 H new ATOM 334 N ASP A 57 -1.405 -0.795 -7.080 1.00 60.40 N ATOM 335 CA ASP A 57 -2.478 -1.743 -7.412 1.00 43.32 C ATOM 336 C ASP A 57 -3.869 -1.128 -7.205 1.00 13.30 C ATOM 337 O ASP A 57 -4.154 -0.553 -6.157 1.00 1.14 O ATOM 338 CB ASP A 57 -2.350 -3.009 -6.551 1.00 14.32 C ATOM 339 CG ASP A 57 -1.158 -3.869 -6.931 1.00 42.52 C ATOM 340 OD1 ASP A 57 -0.024 -3.540 -6.530 1.00 44.53 O ATOM 341 OD2 ASP A 57 -1.356 -4.891 -7.625 1.00 33.04 O ATOM 0 H ASP A 57 -1.316 -0.601 -6.083 1.00 60.40 H new ATOM 0 HA ASP A 57 -2.372 -1.997 -8.467 1.00 43.32 H new ATOM 0 HB2 ASP A 57 -2.264 -2.721 -5.503 1.00 14.32 H new ATOM 0 HB3 ASP A 57 -3.261 -3.599 -6.646 1.00 14.32 H new ATOM 346 N THR A 58 -4.734 -1.260 -8.207 1.00 72.02 N ATOM 347 CA THR A 58 -6.135 -0.837 -8.078 1.00 23.11 C ATOM 348 C THR A 58 -7.036 -2.049 -7.802 1.00 13.13 C ATOM 349 O THR A 58 -7.344 -2.832 -8.703 1.00 32.12 O ATOM 350 CB THR A 58 -6.637 -0.111 -9.352 1.00 22.41 C ATOM 351 OG1 THR A 58 -5.865 1.079 -9.584 1.00 53.41 O ATOM 352 CG2 THR A 58 -8.117 0.255 -9.234 1.00 4.53 C ATOM 0 H THR A 58 -4.495 -1.655 -9.117 1.00 72.02 H new ATOM 0 HA THR A 58 -6.184 -0.139 -7.242 1.00 23.11 H new ATOM 0 HB THR A 58 -6.515 -0.794 -10.193 1.00 22.41 H new ATOM 0 HG1 THR A 58 -6.190 1.528 -10.392 1.00 53.41 H new ATOM 0 HG21 THR A 58 -8.440 0.763 -10.143 1.00 4.53 H new ATOM 0 HG22 THR A 58 -8.706 -0.652 -9.096 1.00 4.53 H new ATOM 0 HG23 THR A 58 -8.262 0.915 -8.379 1.00 4.53 H new ATOM 360 N LEU A 59 -7.456 -2.200 -6.551 1.00 14.42 N ATOM 361 CA LEU A 59 -8.266 -3.349 -6.138 1.00 45.24 C ATOM 362 C LEU A 59 -9.769 -3.060 -6.272 1.00 22.43 C ATOM 363 O LEU A 59 -10.283 -2.106 -5.689 1.00 51.51 O ATOM 364 CB LEU A 59 -7.932 -3.730 -4.690 1.00 64.11 C ATOM 365 CG LEU A 59 -6.464 -4.124 -4.438 1.00 42.00 C ATOM 366 CD1 LEU A 59 -6.234 -4.453 -2.966 1.00 74.44 C ATOM 367 CD2 LEU A 59 -6.059 -5.302 -5.323 1.00 45.10 C ATOM 0 H LEU A 59 -7.250 -1.541 -5.800 1.00 14.42 H new ATOM 0 HA LEU A 59 -8.027 -4.182 -6.799 1.00 45.24 H new ATOM 0 HB2 LEU A 59 -8.182 -2.889 -4.043 1.00 64.11 H new ATOM 0 HB3 LEU A 59 -8.571 -4.562 -4.393 1.00 64.11 H new ATOM 0 HG LEU A 59 -5.837 -3.271 -4.697 1.00 42.00 H new ATOM 0 HD11 LEU A 59 -5.190 -4.728 -2.813 1.00 74.44 H new ATOM 0 HD12 LEU A 59 -6.472 -3.581 -2.357 1.00 74.44 H new ATOM 0 HD13 LEU A 59 -6.875 -5.285 -2.675 1.00 74.44 H new ATOM 0 HD21 LEU A 59 -5.019 -5.563 -5.128 1.00 45.10 H new ATOM 0 HD22 LEU A 59 -6.695 -6.159 -5.102 1.00 45.10 H new ATOM 0 HD23 LEU A 59 -6.173 -5.026 -6.371 1.00 45.10 H new ATOM 379 N THR A 60 -10.464 -3.886 -7.048 1.00 10.14 N ATOM 380 CA THR A 60 -11.925 -3.775 -7.205 1.00 72.13 C ATOM 381 C THR A 60 -12.655 -4.812 -6.333 1.00 32.34 C ATOM 382 O THR A 60 -13.874 -4.754 -6.154 1.00 1.43 O ATOM 383 CB THR A 60 -12.345 -3.966 -8.686 1.00 4.41 C ATOM 384 OG1 THR A 60 -13.765 -3.814 -8.830 1.00 61.22 O ATOM 385 CG2 THR A 60 -11.923 -5.337 -9.209 1.00 23.22 C ATOM 0 H THR A 60 -10.044 -4.646 -7.584 1.00 10.14 H new ATOM 0 HA THR A 60 -12.208 -2.773 -6.882 1.00 72.13 H new ATOM 0 HB THR A 60 -11.838 -3.200 -9.273 1.00 4.41 H new ATOM 0 HG1 THR A 60 -14.203 -4.002 -7.974 1.00 61.22 H new ATOM 0 HG21 THR A 60 -12.232 -5.440 -10.249 1.00 23.22 H new ATOM 0 HG22 THR A 60 -10.840 -5.435 -9.140 1.00 23.22 H new ATOM 0 HG23 THR A 60 -12.396 -6.116 -8.611 1.00 23.22 H new ATOM 393 N ASP A 61 -11.890 -5.758 -5.793 1.00 53.44 N ATOM 394 CA ASP A 61 -12.420 -6.822 -4.934 1.00 11.01 C ATOM 395 C ASP A 61 -12.924 -6.268 -3.589 1.00 33.43 C ATOM 396 O ASP A 61 -12.221 -5.504 -2.925 1.00 52.13 O ATOM 397 CB ASP A 61 -11.320 -7.861 -4.690 1.00 21.01 C ATOM 398 CG ASP A 61 -10.748 -8.409 -5.986 1.00 73.30 C ATOM 399 OD1 ASP A 61 -10.078 -7.649 -6.719 1.00 4.40 O ATOM 400 OD2 ASP A 61 -10.973 -9.603 -6.287 1.00 44.33 O ATOM 0 H ASP A 61 -10.882 -5.811 -5.937 1.00 53.44 H new ATOM 0 HA ASP A 61 -13.269 -7.282 -5.439 1.00 11.01 H new ATOM 0 HB2 ASP A 61 -10.519 -7.409 -4.104 1.00 21.01 H new ATOM 0 HB3 ASP A 61 -11.724 -8.682 -4.098 1.00 21.01 H new ATOM 405 N TYR A 62 -14.137 -6.670 -3.188 1.00 74.04 N ATOM 406 CA TYR A 62 -14.745 -6.197 -1.934 1.00 60.35 C ATOM 407 C TYR A 62 -13.826 -6.434 -0.719 1.00 22.50 C ATOM 408 O TYR A 62 -13.435 -5.493 -0.033 1.00 1.10 O ATOM 409 CB TYR A 62 -16.106 -6.873 -1.705 1.00 54.24 C ATOM 410 CG TYR A 62 -16.711 -6.583 -0.341 1.00 2.41 C ATOM 411 CD1 TYR A 62 -17.208 -5.321 -0.025 1.00 62.01 C ATOM 412 CD2 TYR A 62 -16.774 -7.572 0.638 1.00 21.51 C ATOM 413 CE1 TYR A 62 -17.746 -5.053 1.218 1.00 11.12 C ATOM 414 CE2 TYR A 62 -17.314 -7.311 1.881 1.00 74.43 C ATOM 415 CZ TYR A 62 -17.799 -6.052 2.168 1.00 5.42 C ATOM 416 OH TYR A 62 -18.326 -5.787 3.410 1.00 73.34 O ATOM 0 H TYR A 62 -14.719 -7.323 -3.714 1.00 74.04 H new ATOM 0 HA TYR A 62 -14.890 -5.121 -2.034 1.00 60.35 H new ATOM 0 HB2 TYR A 62 -16.800 -6.543 -2.478 1.00 54.24 H new ATOM 0 HB3 TYR A 62 -15.990 -7.951 -1.819 1.00 54.24 H new ATOM 0 HD1 TYR A 62 -17.172 -4.537 -0.767 1.00 62.01 H new ATOM 0 HD2 TYR A 62 -16.394 -8.559 0.421 1.00 21.51 H new ATOM 0 HE1 TYR A 62 -18.123 -4.067 1.445 1.00 11.12 H new ATOM 0 HE2 TYR A 62 -17.357 -8.091 2.627 1.00 74.43 H new ATOM 0 HH TYR A 62 -18.290 -6.597 3.960 1.00 73.34 H new ATOM 426 N HIS A 63 -13.498 -7.692 -0.440 1.00 3.02 N ATOM 427 CA HIS A 63 -12.581 -8.013 0.656 1.00 74.30 C ATOM 428 C HIS A 63 -11.125 -7.854 0.196 1.00 40.10 C ATOM 429 O HIS A 63 -10.418 -8.840 -0.037 1.00 35.25 O ATOM 430 CB HIS A 63 -12.839 -9.434 1.194 1.00 15.20 C ATOM 431 CG HIS A 63 -13.233 -9.464 2.642 1.00 1.42 C ATOM 432 ND1 HIS A 63 -13.841 -10.549 3.236 1.00 33.55 N ATOM 433 CD2 HIS A 63 -13.099 -8.534 3.622 1.00 44.40 C ATOM 434 CE1 HIS A 63 -14.066 -10.287 4.507 1.00 45.23 C ATOM 435 NE2 HIS A 63 -13.626 -9.075 4.765 1.00 24.25 N ATOM 0 H HIS A 63 -13.849 -8.502 -0.951 1.00 3.02 H new ATOM 0 HA HIS A 63 -12.762 -7.313 1.472 1.00 74.30 H new ATOM 0 HB2 HIS A 63 -13.626 -9.901 0.602 1.00 15.20 H new ATOM 0 HB3 HIS A 63 -11.939 -10.034 1.058 1.00 15.20 H new ATOM 0 HD2 HIS A 63 -12.660 -7.553 3.520 1.00 44.40 H new ATOM 0 HE1 HIS A 63 -14.533 -10.954 5.217 1.00 45.23 H new ATOM 0 HE2 HIS A 63 -13.670 -8.611 5.672 1.00 24.25 H new ATOM 444 N TYR A 64 -10.696 -6.605 0.052 1.00 52.25 N ATOM 445 CA TYR A 64 -9.359 -6.303 -0.450 1.00 34.02 C ATOM 446 C TYR A 64 -8.275 -6.653 0.581 1.00 65.54 C ATOM 447 O TYR A 64 -8.315 -6.224 1.738 1.00 41.32 O ATOM 448 CB TYR A 64 -9.257 -4.826 -0.874 1.00 31.05 C ATOM 449 CG TYR A 64 -9.346 -3.822 0.267 1.00 64.41 C ATOM 450 CD1 TYR A 64 -10.575 -3.355 0.719 1.00 54.22 C ATOM 451 CD2 TYR A 64 -8.195 -3.338 0.885 1.00 25.43 C ATOM 452 CE1 TYR A 64 -10.653 -2.437 1.750 1.00 54.03 C ATOM 453 CE2 TYR A 64 -8.270 -2.422 1.916 1.00 52.13 C ATOM 454 CZ TYR A 64 -9.499 -1.975 2.344 1.00 43.20 C ATOM 455 OH TYR A 64 -9.574 -1.057 3.369 1.00 44.15 O ATOM 0 H TYR A 64 -11.256 -5.783 0.276 1.00 52.25 H new ATOM 0 HA TYR A 64 -9.188 -6.926 -1.328 1.00 34.02 H new ATOM 0 HB2 TYR A 64 -8.311 -4.678 -1.396 1.00 31.05 H new ATOM 0 HB3 TYR A 64 -10.052 -4.613 -1.589 1.00 31.05 H new ATOM 0 HD1 TYR A 64 -11.483 -3.715 0.258 1.00 54.22 H new ATOM 0 HD2 TYR A 64 -7.228 -3.685 0.552 1.00 25.43 H new ATOM 0 HE1 TYR A 64 -11.616 -2.083 2.089 1.00 54.03 H new ATOM 0 HE2 TYR A 64 -7.368 -2.058 2.384 1.00 52.13 H new ATOM 0 HH TYR A 64 -9.167 -1.434 4.177 1.00 44.15 H new ATOM 465 N VAL A 65 -7.318 -7.465 0.153 1.00 24.52 N ATOM 466 CA VAL A 65 -6.181 -7.850 0.989 1.00 30.44 C ATOM 467 C VAL A 65 -4.869 -7.609 0.227 1.00 15.22 C ATOM 468 O VAL A 65 -4.564 -8.310 -0.738 1.00 64.21 O ATOM 469 CB VAL A 65 -6.280 -9.341 1.419 1.00 32.00 C ATOM 470 CG1 VAL A 65 -5.074 -9.751 2.262 1.00 51.20 C ATOM 471 CG2 VAL A 65 -7.589 -9.601 2.177 1.00 24.52 C ATOM 0 H VAL A 65 -7.305 -7.876 -0.780 1.00 24.52 H new ATOM 0 HA VAL A 65 -6.196 -7.236 1.890 1.00 30.44 H new ATOM 0 HB VAL A 65 -6.280 -9.952 0.517 1.00 32.00 H new ATOM 0 HG11 VAL A 65 -5.170 -10.798 2.549 1.00 51.20 H new ATOM 0 HG12 VAL A 65 -4.161 -9.616 1.682 1.00 51.20 H new ATOM 0 HG13 VAL A 65 -5.029 -9.132 3.158 1.00 51.20 H new ATOM 0 HG21 VAL A 65 -7.638 -10.650 2.469 1.00 24.52 H new ATOM 0 HG22 VAL A 65 -7.624 -8.974 3.068 1.00 24.52 H new ATOM 0 HG23 VAL A 65 -8.436 -9.363 1.533 1.00 24.52 H new ATOM 481 N SER A 66 -4.098 -6.610 0.655 1.00 31.10 N ATOM 482 CA SER A 66 -2.889 -6.195 -0.072 1.00 71.52 C ATOM 483 C SER A 66 -1.617 -6.819 0.515 1.00 71.11 C ATOM 484 O SER A 66 -1.619 -7.343 1.628 1.00 22.32 O ATOM 485 CB SER A 66 -2.757 -4.667 -0.055 1.00 4.12 C ATOM 486 OG SER A 66 -2.599 -4.180 1.269 1.00 11.33 O ATOM 0 H SER A 66 -4.285 -6.071 1.500 1.00 31.10 H new ATOM 0 HA SER A 66 -2.997 -6.549 -1.097 1.00 71.52 H new ATOM 0 HB2 SER A 66 -1.902 -4.367 -0.660 1.00 4.12 H new ATOM 0 HB3 SER A 66 -3.641 -4.218 -0.507 1.00 4.12 H new ATOM 0 HG SER A 66 -3.427 -4.326 1.772 1.00 11.33 H new ATOM 492 N THR A 67 -0.525 -6.747 -0.245 1.00 55.13 N ATOM 493 CA THR A 67 0.774 -7.282 0.191 1.00 50.55 C ATOM 494 C THR A 67 1.893 -6.260 -0.027 1.00 21.14 C ATOM 495 O THR A 67 1.882 -5.531 -1.016 1.00 34.41 O ATOM 496 CB THR A 67 1.155 -8.563 -0.587 1.00 60.11 C ATOM 497 OG1 THR A 67 1.234 -8.283 -1.998 1.00 33.44 O ATOM 498 CG2 THR A 67 0.145 -9.678 -0.337 1.00 63.53 C ATOM 0 H THR A 67 -0.510 -6.322 -1.172 1.00 55.13 H new ATOM 0 HA THR A 67 0.668 -7.510 1.252 1.00 50.55 H new ATOM 0 HB THR A 67 2.130 -8.896 -0.230 1.00 60.11 H new ATOM 0 HG1 THR A 67 1.478 -9.100 -2.481 1.00 33.44 H new ATOM 0 HG21 THR A 67 0.438 -10.566 -0.896 1.00 63.53 H new ATOM 0 HG22 THR A 67 0.117 -9.912 0.727 1.00 63.53 H new ATOM 0 HG23 THR A 67 -0.843 -9.354 -0.663 1.00 63.53 H new ATOM 506 N PRO A 68 2.879 -6.192 0.884 1.00 32.15 N ATOM 507 CA PRO A 68 4.068 -5.350 0.685 1.00 32.00 C ATOM 508 C PRO A 68 4.924 -5.829 -0.504 1.00 43.52 C ATOM 509 O PRO A 68 4.715 -6.923 -1.036 1.00 62.03 O ATOM 510 CB PRO A 68 4.840 -5.486 2.008 1.00 21.52 C ATOM 511 CG PRO A 68 4.333 -6.748 2.634 1.00 64.32 C ATOM 512 CD PRO A 68 2.910 -6.914 2.169 1.00 13.33 C ATOM 0 HA PRO A 68 3.804 -4.319 0.447 1.00 32.00 H new ATOM 0 HB2 PRO A 68 5.915 -5.538 1.833 1.00 21.52 H new ATOM 0 HB3 PRO A 68 4.664 -4.627 2.656 1.00 21.52 H new ATOM 0 HG2 PRO A 68 4.941 -7.601 2.334 1.00 64.32 H new ATOM 0 HG3 PRO A 68 4.381 -6.688 3.721 1.00 64.32 H new ATOM 0 HD2 PRO A 68 2.649 -7.965 2.045 1.00 13.33 H new ATOM 0 HD3 PRO A 68 2.203 -6.492 2.883 1.00 13.33 H new ATOM 520 N LYS A 69 5.888 -5.013 -0.918 1.00 62.51 N ATOM 521 CA LYS A 69 6.739 -5.349 -2.064 1.00 50.42 C ATOM 522 C LYS A 69 8.228 -5.274 -1.703 1.00 75.23 C ATOM 523 O LYS A 69 8.711 -4.255 -1.205 1.00 1.33 O ATOM 524 CB LYS A 69 6.439 -4.419 -3.249 1.00 23.42 C ATOM 525 CG LYS A 69 5.087 -4.675 -3.915 1.00 40.15 C ATOM 526 CD LYS A 69 4.861 -3.748 -5.108 1.00 31.23 C ATOM 527 CE LYS A 69 3.571 -4.075 -5.858 1.00 73.13 C ATOM 528 NZ LYS A 69 3.571 -5.462 -6.397 1.00 75.21 N ATOM 0 H LYS A 69 6.102 -4.116 -0.482 1.00 62.51 H new ATOM 0 HA LYS A 69 6.512 -6.376 -2.349 1.00 50.42 H new ATOM 0 HB2 LYS A 69 6.472 -3.386 -2.904 1.00 23.42 H new ATOM 0 HB3 LYS A 69 7.226 -4.532 -3.994 1.00 23.42 H new ATOM 0 HG2 LYS A 69 5.034 -5.712 -4.245 1.00 40.15 H new ATOM 0 HG3 LYS A 69 4.289 -4.532 -3.186 1.00 40.15 H new ATOM 0 HD2 LYS A 69 4.826 -2.715 -4.762 1.00 31.23 H new ATOM 0 HD3 LYS A 69 5.706 -3.826 -5.792 1.00 31.23 H new ATOM 0 HE2 LYS A 69 2.721 -3.947 -5.188 1.00 73.13 H new ATOM 0 HE3 LYS A 69 3.440 -3.368 -6.678 1.00 73.13 H new ATOM 0 HZ1 LYS A 69 2.812 -5.561 -7.101 1.00 75.21 H new ATOM 0 HZ2 LYS A 69 4.488 -5.660 -6.847 1.00 75.21 H new ATOM 0 HZ3 LYS A 69 3.414 -6.136 -5.621 1.00 75.21 H new ATOM 542 N ASP A 70 8.942 -6.367 -1.955 1.00 24.10 N ATOM 543 CA ASP A 70 10.388 -6.422 -1.749 1.00 33.14 C ATOM 544 C ASP A 70 11.116 -5.506 -2.752 1.00 42.50 C ATOM 545 O ASP A 70 11.555 -5.943 -3.821 1.00 14.54 O ATOM 546 CB ASP A 70 10.875 -7.874 -1.876 1.00 1.43 C ATOM 547 CG ASP A 70 12.355 -8.029 -1.581 1.00 3.11 C ATOM 548 OD1 ASP A 70 12.727 -8.093 -0.393 1.00 40.51 O ATOM 549 OD2 ASP A 70 13.156 -8.103 -2.538 1.00 13.32 O ATOM 0 H ASP A 70 8.539 -7.236 -2.306 1.00 24.10 H new ATOM 0 HA ASP A 70 10.617 -6.063 -0.746 1.00 33.14 H new ATOM 0 HB2 ASP A 70 10.306 -8.504 -1.192 1.00 1.43 H new ATOM 0 HB3 ASP A 70 10.671 -8.233 -2.885 1.00 1.43 H new ATOM 554 N ILE A 71 11.189 -4.222 -2.419 1.00 40.42 N ATOM 555 CA ILE A 71 11.854 -3.230 -3.269 1.00 15.32 C ATOM 556 C ILE A 71 13.368 -3.188 -2.995 1.00 72.01 C ATOM 557 O ILE A 71 13.791 -2.892 -1.877 1.00 71.51 O ATOM 558 CB ILE A 71 11.251 -1.817 -3.048 1.00 51.23 C ATOM 559 CG1 ILE A 71 9.732 -1.844 -3.293 1.00 35.41 C ATOM 560 CG2 ILE A 71 11.928 -0.787 -3.957 1.00 61.54 C ATOM 561 CD1 ILE A 71 9.036 -0.530 -3.002 1.00 62.04 C ATOM 0 H ILE A 71 10.794 -3.838 -1.561 1.00 40.42 H new ATOM 0 HA ILE A 71 11.691 -3.530 -4.304 1.00 15.32 H new ATOM 0 HB ILE A 71 11.432 -1.522 -2.014 1.00 51.23 H new ATOM 0 HG12 ILE A 71 9.547 -2.119 -4.331 1.00 35.41 H new ATOM 0 HG13 ILE A 71 9.288 -2.623 -2.673 1.00 35.41 H new ATOM 0 HG21 ILE A 71 11.489 0.195 -3.784 1.00 61.54 H new ATOM 0 HG22 ILE A 71 12.995 -0.752 -3.735 1.00 61.54 H new ATOM 0 HG23 ILE A 71 11.783 -1.071 -4.999 1.00 61.54 H new ATOM 0 HD11 ILE A 71 7.969 -0.632 -3.199 1.00 62.04 H new ATOM 0 HD12 ILE A 71 9.188 -0.262 -1.956 1.00 62.04 H new ATOM 0 HD13 ILE A 71 9.450 0.250 -3.641 1.00 62.04 H new ATOM 573 N PRO A 72 14.208 -3.490 -4.009 1.00 72.54 N ATOM 574 CA PRO A 72 15.675 -3.476 -3.855 1.00 75.44 C ATOM 575 C PRO A 72 16.215 -2.104 -3.416 1.00 72.41 C ATOM 576 O PRO A 72 16.382 -1.195 -4.233 1.00 63.31 O ATOM 577 CB PRO A 72 16.194 -3.847 -5.257 1.00 14.25 C ATOM 578 CG PRO A 72 15.044 -4.529 -5.925 1.00 42.13 C ATOM 579 CD PRO A 72 13.805 -3.878 -5.374 1.00 41.25 C ATOM 0 HA PRO A 72 16.003 -4.163 -3.075 1.00 75.44 H new ATOM 0 HB2 PRO A 72 16.504 -2.961 -5.811 1.00 14.25 H new ATOM 0 HB3 PRO A 72 17.062 -4.504 -5.196 1.00 14.25 H new ATOM 0 HG2 PRO A 72 15.097 -4.415 -7.008 1.00 42.13 H new ATOM 0 HG3 PRO A 72 15.049 -5.599 -5.717 1.00 42.13 H new ATOM 0 HD2 PRO A 72 13.506 -3.013 -5.967 1.00 41.25 H new ATOM 0 HD3 PRO A 72 12.959 -4.565 -5.364 1.00 41.25 H new ATOM 587 N GLY A 73 16.482 -1.964 -2.121 1.00 75.31 N ATOM 588 CA GLY A 73 16.975 -0.701 -1.582 1.00 52.33 C ATOM 589 C GLY A 73 15.956 0.035 -0.709 1.00 35.03 C ATOM 590 O GLY A 73 16.193 1.173 -0.305 1.00 41.55 O ATOM 0 H GLY A 73 16.366 -2.705 -1.429 1.00 75.31 H new ATOM 0 HA2 GLY A 73 17.873 -0.893 -0.994 1.00 52.33 H new ATOM 0 HA3 GLY A 73 17.268 -0.053 -2.408 1.00 52.33 H new ATOM 594 N TYR A 74 14.815 -0.598 -0.419 1.00 14.20 N ATOM 595 CA TYR A 74 13.806 -0.006 0.477 1.00 32.31 C ATOM 596 C TYR A 74 13.259 -1.014 1.503 1.00 12.20 C ATOM 597 O TYR A 74 12.990 -2.170 1.187 1.00 5.11 O ATOM 598 CB TYR A 74 12.654 0.607 -0.331 1.00 21.41 C ATOM 599 CG TYR A 74 12.983 1.976 -0.891 1.00 71.14 C ATOM 600 CD1 TYR A 74 13.686 2.113 -2.083 1.00 1.22 C ATOM 601 CD2 TYR A 74 12.603 3.131 -0.216 1.00 44.41 C ATOM 602 CE1 TYR A 74 13.995 3.358 -2.586 1.00 63.44 C ATOM 603 CE2 TYR A 74 12.906 4.382 -0.714 1.00 42.44 C ATOM 604 CZ TYR A 74 13.604 4.491 -1.901 1.00 62.41 C ATOM 605 OH TYR A 74 13.912 5.737 -2.405 1.00 34.32 O ATOM 0 H TYR A 74 14.564 -1.515 -0.787 1.00 14.20 H new ATOM 0 HA TYR A 74 14.311 0.781 1.037 1.00 32.31 H new ATOM 0 HB2 TYR A 74 12.397 -0.063 -1.152 1.00 21.41 H new ATOM 0 HB3 TYR A 74 11.772 0.684 0.305 1.00 21.41 H new ATOM 0 HD1 TYR A 74 13.995 1.230 -2.623 1.00 1.22 H new ATOM 0 HD2 TYR A 74 12.061 3.048 0.714 1.00 44.41 H new ATOM 0 HE1 TYR A 74 14.541 3.447 -3.513 1.00 63.44 H new ATOM 0 HE2 TYR A 74 12.600 5.269 -0.180 1.00 42.44 H new ATOM 0 HH TYR A 74 13.564 6.428 -1.804 1.00 34.32 H new ATOM 615 N LYS A 75 13.091 -0.540 2.738 1.00 14.02 N ATOM 616 CA LYS A 75 12.625 -1.369 3.860 1.00 72.04 C ATOM 617 C LYS A 75 11.238 -0.923 4.350 1.00 14.24 C ATOM 618 O LYS A 75 11.041 0.244 4.679 1.00 50.02 O ATOM 619 CB LYS A 75 13.610 -1.255 5.029 1.00 14.33 C ATOM 620 CG LYS A 75 13.267 -2.151 6.216 1.00 74.52 C ATOM 621 CD LYS A 75 14.013 -1.733 7.482 1.00 75.25 C ATOM 622 CE LYS A 75 13.595 -0.342 7.944 1.00 51.13 C ATOM 623 NZ LYS A 75 14.238 0.036 9.231 1.00 55.12 N ATOM 0 H LYS A 75 13.273 0.431 2.993 1.00 14.02 H new ATOM 0 HA LYS A 75 12.562 -2.398 3.507 1.00 72.04 H new ATOM 0 HB2 LYS A 75 14.610 -1.505 4.675 1.00 14.33 H new ATOM 0 HB3 LYS A 75 13.641 -0.219 5.366 1.00 14.33 H new ATOM 0 HG2 LYS A 75 12.193 -2.115 6.399 1.00 74.52 H new ATOM 0 HG3 LYS A 75 13.514 -3.185 5.974 1.00 74.52 H new ATOM 0 HD2 LYS A 75 13.818 -2.455 8.275 1.00 75.25 H new ATOM 0 HD3 LYS A 75 15.087 -1.748 7.294 1.00 75.25 H new ATOM 0 HE2 LYS A 75 13.859 0.388 7.179 1.00 51.13 H new ATOM 0 HE3 LYS A 75 12.511 -0.308 8.057 1.00 51.13 H new ATOM 0 HZ1 LYS A 75 13.926 0.989 9.508 1.00 55.12 H new ATOM 0 HZ2 LYS A 75 13.966 -0.645 9.968 1.00 55.12 H new ATOM 0 HZ3 LYS A 75 15.272 0.029 9.118 1.00 55.12 H new ATOM 637 N LEU A 76 10.286 -1.850 4.432 1.00 3.42 N ATOM 638 CA LEU A 76 8.957 -1.534 4.967 1.00 21.51 C ATOM 639 C LEU A 76 9.008 -1.326 6.493 1.00 31.11 C ATOM 640 O LEU A 76 9.342 -2.250 7.240 1.00 54.42 O ATOM 641 CB LEU A 76 7.969 -2.658 4.642 1.00 13.20 C ATOM 642 CG LEU A 76 6.529 -2.408 5.122 1.00 2.32 C ATOM 643 CD1 LEU A 76 5.887 -1.273 4.332 1.00 40.23 C ATOM 644 CD2 LEU A 76 5.698 -3.684 5.029 1.00 61.55 C ATOM 0 H LEU A 76 10.405 -2.820 4.138 1.00 3.42 H new ATOM 0 HA LEU A 76 8.623 -0.609 4.497 1.00 21.51 H new ATOM 0 HB2 LEU A 76 7.956 -2.811 3.563 1.00 13.20 H new ATOM 0 HB3 LEU A 76 8.332 -3.583 5.091 1.00 13.20 H new ATOM 0 HG LEU A 76 6.564 -2.109 6.170 1.00 2.32 H new ATOM 0 HD11 LEU A 76 4.869 -1.113 4.687 1.00 40.23 H new ATOM 0 HD12 LEU A 76 6.467 -0.361 4.469 1.00 40.23 H new ATOM 0 HD13 LEU A 76 5.865 -1.533 3.274 1.00 40.23 H new ATOM 0 HD21 LEU A 76 4.684 -3.483 5.374 1.00 61.55 H new ATOM 0 HD22 LEU A 76 5.669 -4.025 3.994 1.00 61.55 H new ATOM 0 HD23 LEU A 76 6.147 -4.457 5.653 1.00 61.55 H new ATOM 656 N ARG A 77 8.669 -0.120 6.954 1.00 62.32 N ATOM 657 CA ARG A 77 8.690 0.188 8.394 1.00 32.34 C ATOM 658 C ARG A 77 7.468 -0.401 9.125 1.00 32.15 C ATOM 659 O ARG A 77 7.579 -0.876 10.257 1.00 63.13 O ATOM 660 CB ARG A 77 8.749 1.706 8.629 1.00 34.14 C ATOM 661 CG ARG A 77 7.537 2.470 8.105 1.00 72.22 C ATOM 662 CD ARG A 77 7.507 3.912 8.608 1.00 43.51 C ATOM 663 NE ARG A 77 8.709 4.658 8.241 1.00 32.15 N ATOM 664 CZ ARG A 77 8.817 5.957 8.287 1.00 24.54 C ATOM 665 NH1 ARG A 77 7.812 6.696 8.626 1.00 41.40 N ATOM 666 NH2 ARG A 77 9.933 6.520 7.990 1.00 53.11 N ATOM 0 H ARG A 77 8.378 0.657 6.360 1.00 62.32 H new ATOM 0 HA ARG A 77 9.588 -0.275 8.803 1.00 32.34 H new ATOM 0 HB2 ARG A 77 8.847 1.893 9.698 1.00 34.14 H new ATOM 0 HB3 ARG A 77 9.646 2.101 8.153 1.00 34.14 H new ATOM 0 HG2 ARG A 77 7.550 2.467 7.015 1.00 72.22 H new ATOM 0 HG3 ARG A 77 6.625 1.959 8.414 1.00 72.22 H new ATOM 0 HD2 ARG A 77 6.631 4.417 8.201 1.00 43.51 H new ATOM 0 HD3 ARG A 77 7.400 3.913 9.693 1.00 43.51 H new ATOM 0 HE ARG A 77 9.520 4.125 7.927 1.00 32.15 H new ATOM 0 HH11 ARG A 77 6.918 6.265 8.862 1.00 41.40 H new ATOM 0 HH12 ARG A 77 7.913 7.711 8.657 1.00 41.40 H new ATOM 0 HH21 ARG A 77 10.735 5.951 7.718 1.00 53.11 H new ATOM 0 HH22 ARG A 77 10.017 7.536 8.026 1.00 53.11 H new ATOM 680 N GLU A 78 6.306 -0.370 8.472 1.00 72.21 N ATOM 681 CA GLU A 78 5.060 -0.848 9.084 1.00 73.30 C ATOM 682 C GLU A 78 3.964 -1.075 8.034 1.00 71.42 C ATOM 683 O GLU A 78 4.106 -0.684 6.873 1.00 35.33 O ATOM 684 CB GLU A 78 4.555 0.160 10.130 1.00 10.31 C ATOM 685 CG GLU A 78 4.161 1.513 9.545 1.00 5.51 C ATOM 686 CD GLU A 78 3.617 2.472 10.592 1.00 1.22 C ATOM 687 OE1 GLU A 78 4.426 3.146 11.259 1.00 33.33 O ATOM 688 OE2 GLU A 78 2.380 2.552 10.752 1.00 30.34 O ATOM 0 H GLU A 78 6.199 -0.020 7.520 1.00 72.21 H new ATOM 0 HA GLU A 78 5.282 -1.801 9.565 1.00 73.30 H new ATOM 0 HB2 GLU A 78 3.694 -0.266 10.645 1.00 10.31 H new ATOM 0 HB3 GLU A 78 5.332 0.311 10.879 1.00 10.31 H new ATOM 0 HG2 GLU A 78 5.030 1.962 9.064 1.00 5.51 H new ATOM 0 HG3 GLU A 78 3.409 1.364 8.770 1.00 5.51 H new ATOM 695 N ILE A 79 2.867 -1.691 8.459 1.00 0.04 N ATOM 696 CA ILE A 79 1.733 -1.969 7.579 1.00 63.11 C ATOM 697 C ILE A 79 0.560 -1.006 7.861 1.00 53.22 C ATOM 698 O ILE A 79 0.161 -0.821 9.013 1.00 42.44 O ATOM 699 CB ILE A 79 1.271 -3.441 7.733 1.00 44.13 C ATOM 700 CG1 ILE A 79 2.376 -4.391 7.235 1.00 74.51 C ATOM 701 CG2 ILE A 79 -0.041 -3.694 6.992 1.00 52.03 C ATOM 702 CD1 ILE A 79 2.039 -5.861 7.373 1.00 32.51 C ATOM 0 H ILE A 79 2.737 -2.011 9.419 1.00 0.04 H new ATOM 0 HA ILE A 79 2.061 -1.812 6.552 1.00 63.11 H new ATOM 0 HB ILE A 79 1.088 -3.635 8.790 1.00 44.13 H new ATOM 0 HG12 ILE A 79 2.581 -4.174 6.187 1.00 74.51 H new ATOM 0 HG13 ILE A 79 3.292 -4.186 7.789 1.00 74.51 H new ATOM 0 HG21 ILE A 79 -0.336 -4.735 7.120 1.00 52.03 H new ATOM 0 HG22 ILE A 79 -0.818 -3.044 7.395 1.00 52.03 H new ATOM 0 HG23 ILE A 79 0.094 -3.483 5.931 1.00 52.03 H new ATOM 0 HD11 ILE A 79 2.869 -6.461 7.000 1.00 32.51 H new ATOM 0 HD12 ILE A 79 1.864 -6.097 8.423 1.00 32.51 H new ATOM 0 HD13 ILE A 79 1.142 -6.084 6.796 1.00 32.51 H new ATOM 714 N PRO A 80 0.019 -0.357 6.807 1.00 61.44 N ATOM 715 CA PRO A 80 -1.119 0.580 6.918 1.00 23.13 C ATOM 716 C PRO A 80 -2.324 0.019 7.705 1.00 53.33 C ATOM 717 O PRO A 80 -2.649 -1.167 7.613 1.00 64.12 O ATOM 718 CB PRO A 80 -1.516 0.844 5.449 1.00 1.23 C ATOM 719 CG PRO A 80 -0.749 -0.150 4.636 1.00 65.23 C ATOM 720 CD PRO A 80 0.493 -0.454 5.420 1.00 63.33 C ATOM 0 HA PRO A 80 -0.831 1.471 7.475 1.00 23.13 H new ATOM 0 HB2 PRO A 80 -2.590 0.721 5.306 1.00 1.23 H new ATOM 0 HB3 PRO A 80 -1.269 1.864 5.154 1.00 1.23 H new ATOM 0 HG2 PRO A 80 -1.336 -1.053 4.469 1.00 65.23 H new ATOM 0 HG3 PRO A 80 -0.502 0.256 3.655 1.00 65.23 H new ATOM 0 HD2 PRO A 80 0.885 -1.445 5.193 1.00 63.33 H new ATOM 0 HD3 PRO A 80 1.290 0.260 5.212 1.00 63.33 H new ATOM 728 N HIS A 81 -3.008 0.900 8.443 1.00 41.24 N ATOM 729 CA HIS A 81 -4.139 0.503 9.306 1.00 14.13 C ATOM 730 C HIS A 81 -5.337 -0.075 8.520 1.00 11.33 C ATOM 731 O HIS A 81 -6.308 -0.543 9.117 1.00 65.10 O ATOM 732 CB HIS A 81 -4.599 1.697 10.170 1.00 53.45 C ATOM 733 CG HIS A 81 -5.235 2.829 9.406 1.00 60.45 C ATOM 734 ND1 HIS A 81 -6.344 3.514 9.864 1.00 10.34 N ATOM 735 CD2 HIS A 81 -4.902 3.415 8.230 1.00 40.45 C ATOM 736 CE1 HIS A 81 -6.662 4.465 9.008 1.00 41.32 C ATOM 737 NE2 HIS A 81 -5.803 4.427 8.009 1.00 1.20 N ATOM 0 H HIS A 81 -2.801 1.899 8.463 1.00 41.24 H new ATOM 0 HA HIS A 81 -3.770 -0.298 9.946 1.00 14.13 H new ATOM 0 HB2 HIS A 81 -5.310 1.336 10.913 1.00 53.45 H new ATOM 0 HB3 HIS A 81 -3.738 2.085 10.715 1.00 53.45 H new ATOM 0 HD2 HIS A 81 -4.080 3.137 7.586 1.00 40.45 H new ATOM 0 HE1 HIS A 81 -7.485 5.157 9.108 1.00 41.32 H new ATOM 0 HE2 HIS A 81 -5.807 5.050 7.201 1.00 1.20 H new ATOM 746 N ASN A 82 -5.272 -0.040 7.191 1.00 12.25 N ATOM 747 CA ASN A 82 -6.343 -0.596 6.348 1.00 12.22 C ATOM 748 C ASN A 82 -5.779 -1.447 5.199 1.00 64.45 C ATOM 749 O ASN A 82 -6.374 -1.529 4.128 1.00 33.33 O ATOM 750 CB ASN A 82 -7.220 0.536 5.790 1.00 2.14 C ATOM 751 CG ASN A 82 -6.437 1.518 4.940 1.00 41.41 C ATOM 752 OD1 ASN A 82 -5.927 2.515 5.434 1.00 75.51 O ATOM 753 ND2 ASN A 82 -6.331 1.242 3.658 1.00 0.43 N ATOM 0 H ASN A 82 -4.494 0.365 6.670 1.00 12.25 H new ATOM 0 HA ASN A 82 -6.952 -1.248 6.974 1.00 12.22 H new ATOM 0 HB2 ASN A 82 -8.025 0.106 5.193 1.00 2.14 H new ATOM 0 HB3 ASN A 82 -7.687 1.070 6.618 1.00 2.14 H new ATOM 0 HD21 ASN A 82 -5.811 1.868 3.043 1.00 0.43 H new ATOM 0 HD22 ASN A 82 -6.769 0.402 3.279 1.00 0.43 H new ATOM 760 N ALA A 83 -4.642 -2.101 5.433 1.00 43.12 N ATOM 761 CA ALA A 83 -4.021 -2.959 4.414 1.00 32.21 C ATOM 762 C ALA A 83 -4.909 -4.159 4.060 1.00 41.31 C ATOM 763 O ALA A 83 -4.888 -4.657 2.928 1.00 13.15 O ATOM 764 CB ALA A 83 -2.660 -3.439 4.889 1.00 51.25 C ATOM 0 H ALA A 83 -4.131 -2.056 6.314 1.00 43.12 H new ATOM 0 HA ALA A 83 -3.898 -2.360 3.512 1.00 32.21 H new ATOM 0 HB1 ALA A 83 -2.211 -4.074 4.125 1.00 51.25 H new ATOM 0 HB2 ALA A 83 -2.015 -2.580 5.072 1.00 51.25 H new ATOM 0 HB3 ALA A 83 -2.776 -4.009 5.811 1.00 51.25 H new ATOM 770 N THR A 84 -5.673 -4.625 5.045 1.00 3.12 N ATOM 771 CA THR A 84 -6.605 -5.748 4.864 1.00 71.12 C ATOM 772 C THR A 84 -8.001 -5.398 5.401 1.00 10.03 C ATOM 773 O THR A 84 -8.140 -4.962 6.547 1.00 31.21 O ATOM 774 CB THR A 84 -6.098 -7.017 5.600 1.00 32.34 C ATOM 775 OG1 THR A 84 -6.008 -6.771 7.016 1.00 11.22 O ATOM 776 CG2 THR A 84 -4.733 -7.452 5.071 1.00 31.22 C ATOM 0 H THR A 84 -5.668 -4.240 5.990 1.00 3.12 H new ATOM 0 HA THR A 84 -6.663 -5.945 3.793 1.00 71.12 H new ATOM 0 HB THR A 84 -6.814 -7.817 5.415 1.00 32.34 H new ATOM 0 HG1 THR A 84 -6.739 -6.179 7.292 1.00 11.22 H new ATOM 0 HG21 THR A 84 -4.403 -8.343 5.605 1.00 31.22 H new ATOM 0 HG22 THR A 84 -4.809 -7.674 4.007 1.00 31.22 H new ATOM 0 HG23 THR A 84 -4.011 -6.650 5.223 1.00 31.22 H new ATOM 784 N GLY A 85 -9.031 -5.601 4.583 1.00 43.01 N ATOM 785 CA GLY A 85 -10.395 -5.310 5.017 1.00 33.42 C ATOM 786 C GLY A 85 -11.416 -5.361 3.885 1.00 2.43 C ATOM 787 O GLY A 85 -11.174 -5.967 2.841 1.00 61.34 O ATOM 0 H GLY A 85 -8.951 -5.960 3.632 1.00 43.01 H new ATOM 0 HA2 GLY A 85 -10.683 -6.024 5.788 1.00 33.42 H new ATOM 0 HA3 GLY A 85 -10.420 -4.321 5.474 1.00 33.42 H new ATOM 791 N ASN A 86 -12.569 -4.735 4.101 1.00 42.33 N ATOM 792 CA ASN A 86 -13.634 -4.690 3.096 1.00 74.12 C ATOM 793 C ASN A 86 -13.793 -3.283 2.501 1.00 51.11 C ATOM 794 O ASN A 86 -13.541 -2.283 3.173 1.00 75.22 O ATOM 795 CB ASN A 86 -14.961 -5.147 3.715 1.00 52.45 C ATOM 796 CG ASN A 86 -15.372 -4.335 4.932 1.00 1.43 C ATOM 797 OD1 ASN A 86 -14.535 -3.840 5.682 1.00 1.42 O ATOM 798 ND2 ASN A 86 -16.666 -4.202 5.146 1.00 42.03 N ATOM 0 H ASN A 86 -12.794 -4.248 4.968 1.00 42.33 H new ATOM 0 HA ASN A 86 -13.356 -5.366 2.288 1.00 74.12 H new ATOM 0 HB2 ASN A 86 -15.746 -5.081 2.962 1.00 52.45 H new ATOM 0 HB3 ASN A 86 -14.879 -6.196 3.999 1.00 52.45 H new ATOM 0 HD21 ASN A 86 -16.998 -3.675 5.954 1.00 42.03 H new ATOM 0 HD22 ASN A 86 -17.335 -4.626 4.504 1.00 42.03 H new ATOM 805 N ILE A 87 -14.203 -3.209 1.232 1.00 31.42 N ATOM 806 CA ILE A 87 -14.472 -1.920 0.586 1.00 50.23 C ATOM 807 C ILE A 87 -15.691 -1.242 1.220 1.00 51.51 C ATOM 808 O ILE A 87 -16.842 -1.531 0.881 1.00 21.32 O ATOM 809 CB ILE A 87 -14.679 -2.064 -0.948 1.00 23.53 C ATOM 810 CG1 ILE A 87 -13.379 -2.547 -1.606 1.00 24.43 C ATOM 811 CG2 ILE A 87 -15.142 -0.744 -1.573 1.00 23.45 C ATOM 812 CD1 ILE A 87 -13.446 -2.645 -3.119 1.00 52.31 C ATOM 0 H ILE A 87 -14.355 -4.021 0.634 1.00 31.42 H new ATOM 0 HA ILE A 87 -13.592 -1.296 0.742 1.00 50.23 H new ATOM 0 HB ILE A 87 -15.462 -2.802 -1.121 1.00 23.53 H new ATOM 0 HG12 ILE A 87 -12.572 -1.867 -1.333 1.00 24.43 H new ATOM 0 HG13 ILE A 87 -13.122 -3.526 -1.201 1.00 24.43 H new ATOM 0 HG21 ILE A 87 -15.278 -0.877 -2.646 1.00 23.45 H new ATOM 0 HG22 ILE A 87 -16.087 -0.440 -1.123 1.00 23.45 H new ATOM 0 HG23 ILE A 87 -14.391 0.026 -1.395 1.00 23.45 H new ATOM 0 HD11 ILE A 87 -12.487 -2.993 -3.504 1.00 52.31 H new ATOM 0 HD12 ILE A 87 -14.228 -3.348 -3.404 1.00 52.31 H new ATOM 0 HD13 ILE A 87 -13.670 -1.664 -3.538 1.00 52.31 H new ATOM 824 N THR A 88 -15.418 -0.362 2.171 1.00 61.53 N ATOM 825 CA THR A 88 -16.460 0.364 2.897 1.00 62.30 C ATOM 826 C THR A 88 -16.718 1.742 2.277 1.00 33.32 C ATOM 827 O THR A 88 -17.859 2.205 2.214 1.00 53.11 O ATOM 828 CB THR A 88 -16.064 0.514 4.382 1.00 43.44 C ATOM 829 OG1 THR A 88 -14.820 1.234 4.494 1.00 33.55 O ATOM 830 CG2 THR A 88 -15.919 -0.869 5.028 1.00 24.05 C ATOM 0 H THR A 88 -14.470 -0.128 2.464 1.00 61.53 H new ATOM 0 HA THR A 88 -17.383 -0.212 2.827 1.00 62.30 H new ATOM 0 HB THR A 88 -16.846 1.071 4.898 1.00 43.44 H new ATOM 0 HG1 THR A 88 -14.965 2.176 4.265 1.00 33.55 H new ATOM 0 HG21 THR A 88 -15.640 -0.754 6.075 1.00 24.05 H new ATOM 0 HG22 THR A 88 -16.867 -1.403 4.962 1.00 24.05 H new ATOM 0 HG23 THR A 88 -15.147 -1.435 4.507 1.00 24.05 H new ATOM 838 N ASP A 89 -15.645 2.387 1.823 1.00 2.52 N ATOM 839 CA ASP A 89 -15.742 3.651 1.084 1.00 13.42 C ATOM 840 C ASP A 89 -15.782 3.392 -0.428 1.00 51.43 C ATOM 841 O ASP A 89 -15.648 2.256 -0.883 1.00 11.03 O ATOM 842 CB ASP A 89 -14.535 4.556 1.391 1.00 53.42 C ATOM 843 CG ASP A 89 -14.391 4.889 2.863 1.00 54.43 C ATOM 844 OD1 ASP A 89 -14.144 3.961 3.660 1.00 52.12 O ATOM 845 OD2 ASP A 89 -14.508 6.084 3.225 1.00 31.23 O ATOM 0 H ASP A 89 -14.690 2.054 1.954 1.00 2.52 H new ATOM 0 HA ASP A 89 -16.661 4.145 1.399 1.00 13.42 H new ATOM 0 HB2 ASP A 89 -13.625 4.065 1.047 1.00 53.42 H new ATOM 0 HB3 ASP A 89 -14.631 5.482 0.824 1.00 53.42 H new ATOM 850 N THR A 90 -15.965 4.450 -1.203 1.00 34.11 N ATOM 851 CA THR A 90 -15.783 4.372 -2.657 1.00 4.21 C ATOM 852 C THR A 90 -14.301 4.498 -3.021 1.00 53.34 C ATOM 853 O THR A 90 -13.826 3.896 -3.985 1.00 71.10 O ATOM 854 CB THR A 90 -16.574 5.476 -3.390 1.00 2.43 C ATOM 855 OG1 THR A 90 -16.144 6.771 -2.945 1.00 52.15 O ATOM 856 CG2 THR A 90 -18.066 5.330 -3.147 1.00 53.51 C ATOM 0 H THR A 90 -16.238 5.371 -0.859 1.00 34.11 H new ATOM 0 HA THR A 90 -16.161 3.400 -2.975 1.00 4.21 H new ATOM 0 HB THR A 90 -16.382 5.373 -4.458 1.00 2.43 H new ATOM 0 HG1 THR A 90 -16.651 7.464 -3.417 1.00 52.15 H new ATOM 0 HG21 THR A 90 -18.600 6.120 -3.675 1.00 53.51 H new ATOM 0 HG22 THR A 90 -18.401 4.359 -3.513 1.00 53.51 H new ATOM 0 HG23 THR A 90 -18.270 5.405 -2.079 1.00 53.51 H new ATOM 864 N GLY A 91 -13.573 5.277 -2.227 1.00 24.30 N ATOM 865 CA GLY A 91 -12.155 5.509 -2.478 1.00 22.22 C ATOM 866 C GLY A 91 -11.260 5.202 -1.276 1.00 1.40 C ATOM 867 O GLY A 91 -10.912 6.100 -0.508 1.00 61.32 O ATOM 0 H GLY A 91 -13.941 5.757 -1.406 1.00 24.30 H new ATOM 0 HA2 GLY A 91 -11.839 4.895 -3.321 1.00 22.22 H new ATOM 0 HA3 GLY A 91 -12.012 6.549 -2.770 1.00 22.22 H new ATOM 871 N ILE A 92 -10.883 3.933 -1.110 1.00 10.32 N ATOM 872 CA ILE A 92 -9.949 3.529 -0.042 1.00 41.41 C ATOM 873 C ILE A 92 -8.507 3.501 -0.573 1.00 65.42 C ATOM 874 O ILE A 92 -8.274 3.163 -1.734 1.00 55.24 O ATOM 875 CB ILE A 92 -10.280 2.124 0.540 1.00 73.23 C ATOM 876 CG1 ILE A 92 -11.751 2.016 0.972 1.00 41.02 C ATOM 877 CG2 ILE A 92 -9.367 1.790 1.716 1.00 0.12 C ATOM 878 CD1 ILE A 92 -12.690 1.704 -0.164 1.00 41.21 C ATOM 0 H ILE A 92 -11.206 3.164 -1.697 1.00 10.32 H new ATOM 0 HA ILE A 92 -10.055 4.268 0.752 1.00 41.41 H new ATOM 0 HB ILE A 92 -10.108 1.402 -0.258 1.00 73.23 H new ATOM 0 HG12 ILE A 92 -11.842 1.240 1.732 1.00 41.02 H new ATOM 0 HG13 ILE A 92 -12.055 2.954 1.437 1.00 41.02 H new ATOM 0 HG21 ILE A 92 -9.620 0.803 2.104 1.00 0.12 H new ATOM 0 HG22 ILE A 92 -8.329 1.794 1.383 1.00 0.12 H new ATOM 0 HG23 ILE A 92 -9.499 2.533 2.502 1.00 0.12 H new ATOM 0 HD11 ILE A 92 -13.711 1.643 0.214 1.00 41.21 H new ATOM 0 HD12 ILE A 92 -12.628 2.492 -0.914 1.00 41.21 H new ATOM 0 HD13 ILE A 92 -12.412 0.751 -0.615 1.00 41.21 H new ATOM 890 N ILE A 93 -7.538 3.850 0.271 1.00 21.03 N ATOM 891 CA ILE A 93 -6.126 3.826 -0.129 1.00 74.23 C ATOM 892 C ILE A 93 -5.256 3.077 0.890 1.00 42.50 C ATOM 893 O ILE A 93 -5.217 3.419 2.073 1.00 21.12 O ATOM 894 CB ILE A 93 -5.566 5.260 -0.337 1.00 50.43 C ATOM 895 CG1 ILE A 93 -6.327 5.960 -1.481 1.00 24.51 C ATOM 896 CG2 ILE A 93 -4.060 5.220 -0.624 1.00 62.35 C ATOM 897 CD1 ILE A 93 -5.857 7.367 -1.779 1.00 1.33 C ATOM 0 H ILE A 93 -7.700 4.152 1.232 1.00 21.03 H new ATOM 0 HA ILE A 93 -6.085 3.292 -1.078 1.00 74.23 H new ATOM 0 HB ILE A 93 -5.714 5.831 0.580 1.00 50.43 H new ATOM 0 HG12 ILE A 93 -6.231 5.359 -2.385 1.00 24.51 H new ATOM 0 HG13 ILE A 93 -7.387 5.990 -1.230 1.00 24.51 H new ATOM 0 HG21 ILE A 93 -3.690 6.235 -0.766 1.00 62.35 H new ATOM 0 HG22 ILE A 93 -3.542 4.759 0.217 1.00 62.35 H new ATOM 0 HG23 ILE A 93 -3.877 4.637 -1.527 1.00 62.35 H new ATOM 0 HD11 ILE A 93 -6.447 7.782 -2.596 1.00 1.33 H new ATOM 0 HD12 ILE A 93 -5.980 7.987 -0.891 1.00 1.33 H new ATOM 0 HD13 ILE A 93 -4.805 7.346 -2.065 1.00 1.33 H new ATOM 909 N VAL A 94 -4.573 2.041 0.417 1.00 45.11 N ATOM 910 CA VAL A 94 -3.630 1.279 1.238 1.00 44.31 C ATOM 911 C VAL A 94 -2.195 1.748 0.961 1.00 41.12 C ATOM 912 O VAL A 94 -1.642 1.477 -0.102 1.00 54.44 O ATOM 913 CB VAL A 94 -3.740 -0.237 0.951 1.00 54.23 C ATOM 914 CG1 VAL A 94 -2.745 -1.020 1.800 1.00 52.03 C ATOM 915 CG2 VAL A 94 -5.166 -0.731 1.187 1.00 74.30 C ATOM 0 H VAL A 94 -4.654 1.704 -0.542 1.00 45.11 H new ATOM 0 HA VAL A 94 -3.878 1.453 2.285 1.00 44.31 H new ATOM 0 HB VAL A 94 -3.495 -0.404 -0.098 1.00 54.23 H new ATOM 0 HG11 VAL A 94 -2.839 -2.084 1.582 1.00 52.03 H new ATOM 0 HG12 VAL A 94 -1.732 -0.691 1.569 1.00 52.03 H new ATOM 0 HG13 VAL A 94 -2.952 -0.846 2.856 1.00 52.03 H new ATOM 0 HG21 VAL A 94 -5.220 -1.800 0.979 1.00 74.30 H new ATOM 0 HG22 VAL A 94 -5.447 -0.548 2.224 1.00 74.30 H new ATOM 0 HG23 VAL A 94 -5.850 -0.198 0.526 1.00 74.30 H new ATOM 925 N ARG A 95 -1.596 2.455 1.911 1.00 61.14 N ATOM 926 CA ARG A 95 -0.294 3.086 1.686 1.00 32.31 C ATOM 927 C ARG A 95 0.818 2.462 2.552 1.00 23.52 C ATOM 928 O ARG A 95 0.882 2.684 3.763 1.00 1.45 O ATOM 929 CB ARG A 95 -0.402 4.593 1.953 1.00 44.11 C ATOM 930 CG ARG A 95 0.854 5.365 1.602 1.00 50.22 C ATOM 931 CD ARG A 95 0.708 6.860 1.863 1.00 62.52 C ATOM 932 NE ARG A 95 -0.097 7.521 0.838 1.00 52.53 N ATOM 933 CZ ARG A 95 -0.073 8.801 0.597 1.00 42.31 C ATOM 934 NH1 ARG A 95 0.623 9.600 1.341 1.00 42.24 N ATOM 935 NH2 ARG A 95 -0.756 9.282 -0.387 1.00 43.31 N ATOM 0 H ARG A 95 -1.985 2.608 2.841 1.00 61.14 H new ATOM 0 HA ARG A 95 -0.016 2.915 0.646 1.00 32.31 H new ATOM 0 HB2 ARG A 95 -1.237 4.996 1.380 1.00 44.11 H new ATOM 0 HB3 ARG A 95 -0.632 4.751 3.007 1.00 44.11 H new ATOM 0 HG2 ARG A 95 1.690 4.977 2.184 1.00 50.22 H new ATOM 0 HG3 ARG A 95 1.095 5.204 0.551 1.00 50.22 H new ATOM 0 HD2 ARG A 95 0.248 7.014 2.839 1.00 62.52 H new ATOM 0 HD3 ARG A 95 1.696 7.319 1.900 1.00 62.52 H new ATOM 0 HE ARG A 95 -0.719 6.942 0.274 1.00 52.53 H new ATOM 0 HH11 ARG A 95 1.160 9.229 2.125 1.00 42.24 H new ATOM 0 HH12 ARG A 95 0.635 10.601 1.143 1.00 42.24 H new ATOM 0 HH21 ARG A 95 -1.313 8.660 -0.974 1.00 43.31 H new ATOM 0 HH22 ARG A 95 -0.739 10.284 -0.578 1.00 43.31 H new ATOM 949 N TYR A 96 1.692 1.682 1.911 1.00 63.31 N ATOM 950 CA TYR A 96 2.852 1.077 2.584 1.00 24.20 C ATOM 951 C TYR A 96 4.042 2.047 2.614 1.00 51.33 C ATOM 952 O TYR A 96 4.366 2.670 1.607 1.00 72.21 O ATOM 953 CB TYR A 96 3.261 -0.229 1.881 1.00 74.05 C ATOM 954 CG TYR A 96 2.304 -1.383 2.120 1.00 33.21 C ATOM 955 CD1 TYR A 96 1.123 -1.496 1.396 1.00 30.34 C ATOM 956 CD2 TYR A 96 2.580 -2.353 3.078 1.00 61.32 C ATOM 957 CE1 TYR A 96 0.247 -2.540 1.622 1.00 51.15 C ATOM 958 CE2 TYR A 96 1.706 -3.396 3.310 1.00 23.23 C ATOM 959 CZ TYR A 96 0.545 -3.487 2.579 1.00 54.10 C ATOM 960 OH TYR A 96 -0.332 -4.519 2.819 1.00 32.40 O ATOM 0 H TYR A 96 1.620 1.451 0.920 1.00 63.31 H new ATOM 0 HA TYR A 96 2.562 0.854 3.611 1.00 24.20 H new ATOM 0 HB2 TYR A 96 3.333 -0.046 0.809 1.00 74.05 H new ATOM 0 HB3 TYR A 96 4.255 -0.518 2.222 1.00 74.05 H new ATOM 0 HD1 TYR A 96 0.887 -0.756 0.645 1.00 30.34 H new ATOM 0 HD2 TYR A 96 3.494 -2.289 3.650 1.00 61.32 H new ATOM 0 HE1 TYR A 96 -0.667 -2.614 1.052 1.00 51.15 H new ATOM 0 HE2 TYR A 96 1.933 -4.137 4.062 1.00 23.23 H new ATOM 0 HH TYR A 96 -1.158 -4.371 2.313 1.00 32.40 H new ATOM 970 N ILE A 97 4.697 2.154 3.770 1.00 70.21 N ATOM 971 CA ILE A 97 5.792 3.121 3.960 1.00 13.00 C ATOM 972 C ILE A 97 7.170 2.426 3.986 1.00 22.10 C ATOM 973 O ILE A 97 7.424 1.567 4.836 1.00 72.31 O ATOM 974 CB ILE A 97 5.607 3.903 5.287 1.00 15.30 C ATOM 975 CG1 ILE A 97 4.141 4.345 5.471 1.00 63.33 C ATOM 976 CG2 ILE A 97 6.546 5.111 5.329 1.00 53.15 C ATOM 977 CD1 ILE A 97 3.656 5.339 4.438 1.00 63.33 C ATOM 0 H ILE A 97 4.493 1.586 4.592 1.00 70.21 H new ATOM 0 HA ILE A 97 5.758 3.807 3.114 1.00 13.00 H new ATOM 0 HB ILE A 97 5.861 3.237 6.112 1.00 15.30 H new ATOM 0 HG12 ILE A 97 3.501 3.463 5.438 1.00 63.33 H new ATOM 0 HG13 ILE A 97 4.028 4.784 6.462 1.00 63.33 H new ATOM 0 HG21 ILE A 97 6.404 5.650 6.266 1.00 53.15 H new ATOM 0 HG22 ILE A 97 7.579 4.771 5.258 1.00 53.15 H new ATOM 0 HG23 ILE A 97 6.324 5.774 4.493 1.00 53.15 H new ATOM 0 HD11 ILE A 97 2.616 5.596 4.641 1.00 63.33 H new ATOM 0 HD12 ILE A 97 4.268 6.240 4.484 1.00 63.33 H new ATOM 0 HD13 ILE A 97 3.733 4.898 3.444 1.00 63.33 H new ATOM 989 N TYR A 98 8.060 2.810 3.068 1.00 62.34 N ATOM 990 CA TYR A 98 9.399 2.203 2.983 1.00 23.42 C ATOM 991 C TYR A 98 10.519 3.213 3.283 1.00 43.44 C ATOM 992 O TYR A 98 10.613 4.268 2.655 1.00 44.20 O ATOM 993 CB TYR A 98 9.638 1.606 1.588 1.00 74.15 C ATOM 994 CG TYR A 98 8.627 0.556 1.156 1.00 31.02 C ATOM 995 CD1 TYR A 98 7.442 0.917 0.521 1.00 23.23 C ATOM 996 CD2 TYR A 98 8.868 -0.799 1.367 1.00 31.41 C ATOM 997 CE1 TYR A 98 6.529 -0.037 0.116 1.00 22.53 C ATOM 998 CE2 TYR A 98 7.960 -1.759 0.959 1.00 31.13 C ATOM 999 CZ TYR A 98 6.792 -1.372 0.335 1.00 24.41 C ATOM 1000 OH TYR A 98 5.888 -2.323 -0.080 1.00 41.34 O ATOM 0 H TYR A 98 7.883 3.536 2.373 1.00 62.34 H new ATOM 0 HA TYR A 98 9.428 1.418 3.739 1.00 23.42 H new ATOM 0 HB2 TYR A 98 9.633 2.415 0.858 1.00 74.15 H new ATOM 0 HB3 TYR A 98 10.633 1.162 1.565 1.00 74.15 H new ATOM 0 HD1 TYR A 98 7.233 1.961 0.342 1.00 23.23 H new ATOM 0 HD2 TYR A 98 9.780 -1.106 1.858 1.00 31.41 H new ATOM 0 HE1 TYR A 98 5.612 0.262 -0.371 1.00 22.53 H new ATOM 0 HE2 TYR A 98 8.164 -2.806 1.128 1.00 31.13 H new ATOM 0 HH TYR A 98 5.519 -2.786 0.701 1.00 41.34 H new ATOM 1010 N ASP A 99 11.372 2.871 4.243 1.00 64.33 N ATOM 1011 CA ASP A 99 12.606 3.611 4.492 1.00 11.43 C ATOM 1012 C ASP A 99 13.725 3.094 3.578 1.00 21.34 C ATOM 1013 O ASP A 99 14.039 1.904 3.593 1.00 51.41 O ATOM 1014 CB ASP A 99 13.024 3.452 5.955 1.00 22.24 C ATOM 1015 CG ASP A 99 12.099 4.193 6.899 1.00 53.14 C ATOM 1016 OD1 ASP A 99 12.220 5.431 7.005 1.00 42.41 O ATOM 1017 OD2 ASP A 99 11.246 3.545 7.536 1.00 34.35 O ATOM 0 H ASP A 99 11.230 2.077 4.868 1.00 64.33 H new ATOM 0 HA ASP A 99 12.431 4.666 4.280 1.00 11.43 H new ATOM 0 HB2 ASP A 99 13.034 2.394 6.215 1.00 22.24 H new ATOM 0 HB3 ASP A 99 14.042 3.821 6.082 1.00 22.24 H new ATOM 1022 N LYS A 100 14.320 3.976 2.774 1.00 14.14 N ATOM 1023 CA LYS A 100 15.374 3.558 1.842 1.00 33.42 C ATOM 1024 C LYS A 100 16.556 2.905 2.577 1.00 3.33 C ATOM 1025 O LYS A 100 17.194 3.521 3.436 1.00 41.22 O ATOM 1026 CB LYS A 100 15.873 4.742 1.003 1.00 62.23 C ATOM 1027 CG LYS A 100 16.754 4.318 -0.175 1.00 3.24 C ATOM 1028 CD LYS A 100 17.283 5.511 -0.960 1.00 13.32 C ATOM 1029 CE LYS A 100 18.237 5.080 -2.073 1.00 32.44 C ATOM 1030 NZ LYS A 100 18.866 6.246 -2.747 1.00 72.25 N ATOM 0 H LYS A 100 14.096 4.971 2.747 1.00 14.14 H new ATOM 0 HA LYS A 100 14.932 2.816 1.177 1.00 33.42 H new ATOM 0 HB2 LYS A 100 15.015 5.298 0.625 1.00 62.23 H new ATOM 0 HB3 LYS A 100 16.436 5.421 1.643 1.00 62.23 H new ATOM 0 HG2 LYS A 100 17.593 3.729 0.195 1.00 3.24 H new ATOM 0 HG3 LYS A 100 16.181 3.673 -0.841 1.00 3.24 H new ATOM 0 HD2 LYS A 100 16.447 6.062 -1.391 1.00 13.32 H new ATOM 0 HD3 LYS A 100 17.799 6.192 -0.283 1.00 13.32 H new ATOM 0 HE2 LYS A 100 19.014 4.439 -1.657 1.00 32.44 H new ATOM 0 HE3 LYS A 100 17.693 4.486 -2.808 1.00 32.44 H new ATOM 0 HZ1 LYS A 100 19.506 5.911 -3.495 1.00 72.25 H new ATOM 0 HZ2 LYS A 100 18.127 6.845 -3.166 1.00 72.25 H new ATOM 0 HZ3 LYS A 100 19.406 6.799 -2.052 1.00 72.25 H new ATOM 1044 N ILE A 101 16.829 1.648 2.237 1.00 1.23 N ATOM 1045 CA ILE A 101 17.965 0.917 2.788 1.00 64.24 C ATOM 1046 C ILE A 101 19.284 1.502 2.269 1.00 71.12 C ATOM 1047 O ILE A 101 19.515 1.552 1.063 1.00 1.45 O ATOM 1048 CB ILE A 101 17.892 -0.587 2.419 1.00 22.34 C ATOM 1049 CG1 ILE A 101 16.589 -1.207 2.948 1.00 22.21 C ATOM 1050 CG2 ILE A 101 19.102 -1.341 2.964 1.00 13.05 C ATOM 1051 CD1 ILE A 101 16.412 -2.669 2.584 1.00 65.43 C ATOM 0 H ILE A 101 16.271 1.110 1.574 1.00 1.23 H new ATOM 0 HA ILE A 101 17.926 1.017 3.873 1.00 64.24 H new ATOM 0 HB ILE A 101 17.901 -0.671 1.332 1.00 22.34 H new ATOM 0 HG12 ILE A 101 16.565 -1.107 4.033 1.00 22.21 H new ATOM 0 HG13 ILE A 101 15.744 -0.640 2.557 1.00 22.21 H new ATOM 0 HG21 ILE A 101 19.027 -2.394 2.692 1.00 13.05 H new ATOM 0 HG22 ILE A 101 20.014 -0.920 2.540 1.00 13.05 H new ATOM 0 HG23 ILE A 101 19.130 -1.248 4.050 1.00 13.05 H new ATOM 0 HD11 ILE A 101 15.470 -3.034 2.993 1.00 65.43 H new ATOM 0 HD12 ILE A 101 16.402 -2.775 1.499 1.00 65.43 H new ATOM 0 HD13 ILE A 101 17.236 -3.249 2.998 1.00 65.43 H new