USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 331 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 13 ASN : amide:sc= -0.0659 X(o=0.19,f=0.05) USER MOD Set 1.2: A 60 THR OG1 : rot 82:sc= 0.26 USER MOD Single : A 6 THR OG1 : rot 27:sc= 0.211 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0571 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= -0.174 (180deg=-1.91) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -123:sc= 1.62 USER MOD Single : A 30 THR OG1 : rot 90:sc= 0.518 USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.0647 (180deg=-0.361) USER MOD Single : A 36 LYS NZ :NH3+ 155:sc= -0.456 (180deg=-0.86) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.05 K(o=-1,f=-5.7e-05) USER MOD Single : A 42 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.54) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.167 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 24:sc= 0.0615 USER MOD Single : A 58 THR OG1 : rot 180:sc=-0.00195 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 2.611 11.437 -3.780 1.00 0.27 N ATOM 77 CA THR A 6 1.509 12.404 -4.067 1.00 0.32 C ATOM 78 C THR A 6 1.890 13.740 -3.424 1.00 0.35 C ATOM 79 O THR A 6 2.725 13.786 -2.543 1.00 0.54 O ATOM 80 CB THR A 6 0.195 11.855 -3.458 1.00 0.44 C ATOM 81 OG1 THR A 6 -0.021 10.604 -4.099 1.00 0.54 O ATOM 82 CG2 THR A 6 -1.040 12.693 -3.858 1.00 0.57 C ATOM 0 HA THR A 6 1.362 12.541 -5.138 1.00 0.32 H new ATOM 0 HB THR A 6 0.296 11.838 -2.373 1.00 0.44 H new ATOM 0 HG1 THR A 6 0.838 10.231 -4.387 1.00 0.54 H new ATOM 0 HG21 THR A 6 -1.933 12.264 -3.404 1.00 0.57 H new ATOM 0 HG22 THR A 6 -0.912 13.718 -3.510 1.00 0.57 H new ATOM 0 HG23 THR A 6 -1.147 12.689 -4.943 1.00 0.57 H new ATOM 90 N THR A 7 1.268 14.797 -3.871 1.00 0.31 N ATOM 91 CA THR A 7 1.549 16.139 -3.326 1.00 0.36 C ATOM 92 C THR A 7 0.400 16.501 -2.388 1.00 0.34 C ATOM 93 O THR A 7 -0.747 16.195 -2.654 1.00 0.40 O ATOM 94 CB THR A 7 1.636 17.091 -4.502 1.00 0.39 C ATOM 95 OG1 THR A 7 0.498 16.819 -5.312 1.00 0.42 O ATOM 96 CG2 THR A 7 2.876 16.815 -5.374 1.00 0.51 C ATOM 0 H THR A 7 0.563 14.777 -4.608 1.00 0.31 H new ATOM 0 HA THR A 7 2.483 16.186 -2.766 1.00 0.36 H new ATOM 0 HB THR A 7 1.690 18.115 -4.133 1.00 0.39 H new ATOM 0 HG1 THR A 7 0.503 17.412 -6.092 1.00 0.42 H new ATOM 0 HG21 THR A 7 2.900 17.519 -6.206 1.00 0.51 H new ATOM 0 HG22 THR A 7 3.777 16.933 -4.772 1.00 0.51 H new ATOM 0 HG23 THR A 7 2.829 15.797 -5.762 1.00 0.51 H new ATOM 104 N TYR A 8 0.766 17.149 -1.316 1.00 0.38 N ATOM 105 CA TYR A 8 -0.233 17.576 -0.292 1.00 0.39 C ATOM 106 C TYR A 8 -0.021 19.059 -0.088 1.00 0.37 C ATOM 107 O TYR A 8 1.062 19.562 -0.311 1.00 0.44 O ATOM 108 CB TYR A 8 0.044 16.804 0.969 1.00 0.45 C ATOM 109 CG TYR A 8 -1.205 16.506 1.784 1.00 0.43 C ATOM 110 CD1 TYR A 8 -1.837 17.467 2.531 1.00 0.40 C ATOM 111 CD2 TYR A 8 -1.710 15.220 1.769 1.00 0.61 C ATOM 112 CE1 TYR A 8 -2.966 17.134 3.250 1.00 0.44 C ATOM 113 CE2 TYR A 8 -2.839 14.894 2.489 1.00 0.66 C ATOM 114 CZ TYR A 8 -3.479 15.855 3.242 1.00 0.54 C ATOM 115 OH TYR A 8 -4.614 15.565 3.977 1.00 0.65 O ATOM 0 H TYR A 8 1.730 17.405 -1.102 1.00 0.38 H new ATOM 0 HA TYR A 8 -1.264 17.387 -0.590 1.00 0.39 H new ATOM 0 HB2 TYR A 8 0.532 15.864 0.711 1.00 0.45 H new ATOM 0 HB3 TYR A 8 0.744 17.368 1.585 1.00 0.45 H new ATOM 0 HD1 TYR A 8 -1.454 18.476 2.556 1.00 0.40 H new ATOM 0 HD2 TYR A 8 -1.213 14.460 1.185 1.00 0.61 H new ATOM 0 HE1 TYR A 8 -3.461 17.895 3.834 1.00 0.44 H new ATOM 0 HE2 TYR A 8 -3.223 13.885 2.463 1.00 0.66 H new ATOM 0 HH TYR A 8 -4.845 14.620 3.863 1.00 0.65 H new ATOM 125 N LYS A 9 -1.063 19.704 0.342 1.00 0.34 N ATOM 126 CA LYS A 9 -0.970 21.181 0.578 1.00 0.34 C ATOM 127 C LYS A 9 -1.364 21.519 2.006 1.00 0.33 C ATOM 128 O LYS A 9 -2.252 20.904 2.549 1.00 0.41 O ATOM 129 CB LYS A 9 -1.899 21.892 -0.424 1.00 0.40 C ATOM 130 CG LYS A 9 -1.879 23.420 -0.173 1.00 0.41 C ATOM 131 CD LYS A 9 -2.649 24.137 -1.300 1.00 0.57 C ATOM 132 CE LYS A 9 -2.569 25.659 -1.082 1.00 0.68 C ATOM 133 NZ LYS A 9 -1.152 26.123 -1.185 1.00 0.79 N ATOM 0 H LYS A 9 -1.971 19.284 0.541 1.00 0.34 H new ATOM 0 HA LYS A 9 0.057 21.516 0.432 1.00 0.34 H new ATOM 0 HB2 LYS A 9 -1.579 21.679 -1.444 1.00 0.40 H new ATOM 0 HB3 LYS A 9 -2.916 21.512 -0.323 1.00 0.40 H new ATOM 0 HG2 LYS A 9 -2.332 23.647 0.792 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -0.851 23.779 -0.135 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -2.226 23.874 -2.270 1.00 0.57 H new ATOM 0 HD3 LYS A 9 -3.690 23.813 -1.308 1.00 0.57 H new ATOM 0 HE2 LYS A 9 -3.182 26.172 -1.823 1.00 0.68 H new ATOM 0 HE3 LYS A 9 -2.972 25.915 -0.102 1.00 0.68 H new ATOM 0 HZ1 LYS A 9 -1.134 27.126 -1.459 1.00 0.79 H new ATOM 0 HZ2 LYS A 9 -0.681 26.007 -0.265 1.00 0.79 H new ATOM 0 HZ3 LYS A 9 -0.653 25.559 -1.903 1.00 0.79 H new ATOM 147 N LEU A 10 -0.687 22.486 2.567 1.00 0.32 N ATOM 148 CA LEU A 10 -0.971 22.926 3.972 1.00 0.27 C ATOM 149 C LEU A 10 -1.123 24.442 4.120 1.00 0.25 C ATOM 150 O LEU A 10 -0.375 25.191 3.527 1.00 0.31 O ATOM 151 CB LEU A 10 0.192 22.388 4.823 1.00 0.32 C ATOM 152 CG LEU A 10 0.423 22.949 6.266 1.00 0.35 C ATOM 153 CD1 LEU A 10 1.057 24.359 6.276 1.00 0.42 C ATOM 154 CD2 LEU A 10 -0.862 22.946 7.104 1.00 0.36 C ATOM 0 H LEU A 10 0.064 23.000 2.106 1.00 0.32 H new ATOM 0 HA LEU A 10 -1.933 22.531 4.298 1.00 0.27 H new ATOM 0 HB2 LEU A 10 0.059 21.310 4.910 1.00 0.32 H new ATOM 0 HB3 LEU A 10 1.111 22.552 4.259 1.00 0.32 H new ATOM 0 HG LEU A 10 1.137 22.264 6.724 1.00 0.35 H new ATOM 0 HD11 LEU A 10 1.191 24.690 7.306 1.00 0.42 H new ATOM 0 HD12 LEU A 10 2.025 24.326 5.777 1.00 0.42 H new ATOM 0 HD13 LEU A 10 0.402 25.056 5.753 1.00 0.42 H new ATOM 0 HD21 LEU A 10 -0.650 23.344 8.096 1.00 0.36 H new ATOM 0 HD22 LEU A 10 -1.615 23.566 6.618 1.00 0.36 H new ATOM 0 HD23 LEU A 10 -1.235 21.926 7.194 1.00 0.36 H new ATOM 166 N VAL A 11 -2.089 24.830 4.912 1.00 0.22 N ATOM 167 CA VAL A 11 -2.373 26.271 5.190 1.00 0.23 C ATOM 168 C VAL A 11 -2.237 26.436 6.721 1.00 0.23 C ATOM 169 O VAL A 11 -2.567 25.549 7.483 1.00 0.27 O ATOM 170 CB VAL A 11 -3.804 26.631 4.794 1.00 0.24 C ATOM 171 CG1 VAL A 11 -3.978 28.169 4.819 1.00 0.31 C ATOM 172 CG2 VAL A 11 -4.126 26.117 3.370 1.00 0.28 C ATOM 0 H VAL A 11 -2.714 24.184 5.394 1.00 0.22 H new ATOM 0 HA VAL A 11 -1.694 26.912 4.628 1.00 0.23 H new ATOM 0 HB VAL A 11 -4.484 26.161 5.505 1.00 0.24 H new ATOM 0 HG11 VAL A 11 -4.999 28.424 4.536 1.00 0.31 H new ATOM 0 HG12 VAL A 11 -3.775 28.542 5.823 1.00 0.31 H new ATOM 0 HG13 VAL A 11 -3.282 28.625 4.115 1.00 0.31 H new ATOM 0 HG21 VAL A 11 -5.150 26.385 3.109 1.00 0.28 H new ATOM 0 HG22 VAL A 11 -3.439 26.571 2.655 1.00 0.28 H new ATOM 0 HG23 VAL A 11 -4.016 25.033 3.341 1.00 0.28 H new ATOM 182 N ILE A 12 -1.766 27.577 7.136 1.00 0.27 N ATOM 183 CA ILE A 12 -1.590 27.848 8.603 1.00 0.29 C ATOM 184 C ILE A 12 -2.462 29.037 9.012 1.00 0.29 C ATOM 185 O ILE A 12 -2.633 29.958 8.242 1.00 0.44 O ATOM 186 CB ILE A 12 -0.106 28.187 8.891 1.00 0.37 C ATOM 187 CG1 ILE A 12 0.775 26.973 8.447 1.00 0.42 C ATOM 188 CG2 ILE A 12 0.096 28.588 10.386 1.00 0.41 C ATOM 189 CD1 ILE A 12 2.121 26.887 9.195 1.00 0.50 C ATOM 0 H ILE A 12 -1.491 28.344 6.523 1.00 0.27 H new ATOM 0 HA ILE A 12 -1.883 26.965 9.170 1.00 0.29 H new ATOM 0 HB ILE A 12 0.207 29.058 8.315 1.00 0.37 H new ATOM 0 HG12 ILE A 12 0.218 26.050 8.610 1.00 0.42 H new ATOM 0 HG13 ILE A 12 0.967 27.045 7.376 1.00 0.42 H new ATOM 0 HG21 ILE A 12 1.146 28.821 10.562 1.00 0.41 H new ATOM 0 HG22 ILE A 12 -0.513 29.463 10.613 1.00 0.41 H new ATOM 0 HG23 ILE A 12 -0.204 27.760 11.028 1.00 0.41 H new ATOM 0 HD11 ILE A 12 2.681 26.023 8.838 1.00 0.50 H new ATOM 0 HD12 ILE A 12 2.698 27.794 9.012 1.00 0.50 H new ATOM 0 HD13 ILE A 12 1.937 26.784 10.264 1.00 0.50 H new ATOM 201 N ASN A 13 -2.988 28.969 10.207 1.00 0.27 N ATOM 202 CA ASN A 13 -3.855 30.055 10.756 1.00 0.29 C ATOM 203 C ASN A 13 -3.399 30.336 12.202 1.00 0.33 C ATOM 204 O ASN A 13 -3.820 29.649 13.116 1.00 0.46 O ATOM 205 CB ASN A 13 -5.314 29.580 10.727 1.00 0.28 C ATOM 206 CG ASN A 13 -5.703 29.109 9.323 1.00 0.28 C ATOM 207 OD1 ASN A 13 -5.618 29.833 8.350 1.00 0.42 O ATOM 208 ND2 ASN A 13 -6.137 27.886 9.192 1.00 0.40 N ATOM 0 H ASN A 13 -2.849 28.184 10.843 1.00 0.27 H new ATOM 0 HA ASN A 13 -3.775 30.968 10.166 1.00 0.29 H new ATOM 0 HB2 ASN A 13 -5.451 28.767 11.440 1.00 0.28 H new ATOM 0 HB3 ASN A 13 -5.972 30.391 11.039 1.00 0.28 H new ATOM 0 HD21 ASN A 13 -6.406 27.536 8.272 1.00 0.40 H new ATOM 0 HD22 ASN A 13 -6.208 27.280 10.009 1.00 0.40 H new ATOM 299 N GLY A 19 -0.743 31.951 5.850 1.00 0.50 N ATOM 300 CA GLY A 19 -0.035 31.624 4.571 1.00 0.56 C ATOM 301 C GLY A 19 -0.165 30.131 4.279 1.00 0.40 C ATOM 302 O GLY A 19 -0.666 29.388 5.101 1.00 0.42 O ATOM 0 HA2 GLY A 19 -0.459 32.203 3.751 1.00 0.56 H new ATOM 0 HA3 GLY A 19 1.017 31.900 4.645 1.00 0.56 H new ATOM 306 N GLU A 20 0.284 29.743 3.114 1.00 0.34 N ATOM 307 CA GLU A 20 0.219 28.307 2.703 1.00 0.27 C ATOM 308 C GLU A 20 1.508 27.844 2.010 1.00 0.30 C ATOM 309 O GLU A 20 2.198 28.610 1.362 1.00 0.47 O ATOM 310 CB GLU A 20 -0.999 28.103 1.754 1.00 0.32 C ATOM 311 CG GLU A 20 -0.905 28.960 0.456 1.00 0.43 C ATOM 312 CD GLU A 20 -0.929 30.469 0.778 1.00 0.70 C ATOM 313 OE1 GLU A 20 -1.935 30.897 1.324 1.00 0.89 O ATOM 314 OE2 GLU A 20 0.062 31.108 0.464 1.00 0.93 O ATOM 0 H GLU A 20 0.698 30.367 2.421 1.00 0.34 H new ATOM 0 HA GLU A 20 0.103 27.703 3.603 1.00 0.27 H new ATOM 0 HB2 GLU A 20 -1.070 27.049 1.484 1.00 0.32 H new ATOM 0 HB3 GLU A 20 -1.915 28.358 2.287 1.00 0.32 H new ATOM 0 HG2 GLU A 20 0.013 28.715 -0.079 1.00 0.43 H new ATOM 0 HG3 GLU A 20 -1.735 28.714 -0.206 1.00 0.43 H new ATOM 321 N THR A 21 1.766 26.577 2.190 1.00 0.26 N ATOM 322 CA THR A 21 2.964 25.877 1.615 1.00 0.30 C ATOM 323 C THR A 21 2.541 24.467 1.177 1.00 0.33 C ATOM 324 O THR A 21 1.464 24.027 1.521 1.00 0.42 O ATOM 325 CB THR A 21 4.077 25.782 2.691 1.00 0.36 C ATOM 326 OG1 THR A 21 3.464 25.152 3.807 1.00 0.40 O ATOM 327 CG2 THR A 21 4.501 27.170 3.209 1.00 0.44 C ATOM 0 H THR A 21 1.165 25.964 2.741 1.00 0.26 H new ATOM 0 HA THR A 21 3.348 26.432 0.759 1.00 0.30 H new ATOM 0 HB THR A 21 4.941 25.269 2.268 1.00 0.36 H new ATOM 0 HG1 THR A 21 4.119 25.058 4.530 1.00 0.40 H new ATOM 0 HG21 THR A 21 5.282 27.055 3.960 1.00 0.44 H new ATOM 0 HG22 THR A 21 4.880 27.767 2.380 1.00 0.44 H new ATOM 0 HG23 THR A 21 3.641 27.671 3.653 1.00 0.44 H new ATOM 335 N THR A 22 3.378 23.788 0.435 1.00 0.37 N ATOM 336 CA THR A 22 3.025 22.398 -0.022 1.00 0.39 C ATOM 337 C THR A 22 4.200 21.414 0.195 1.00 0.43 C ATOM 338 O THR A 22 5.326 21.824 0.408 1.00 0.51 O ATOM 339 CB THR A 22 2.674 22.405 -1.524 1.00 0.40 C ATOM 340 OG1 THR A 22 3.811 22.969 -2.163 1.00 0.45 O ATOM 341 CG2 THR A 22 1.530 23.373 -1.861 1.00 0.42 C ATOM 0 H THR A 22 4.288 24.129 0.124 1.00 0.37 H new ATOM 0 HA THR A 22 2.170 22.072 0.570 1.00 0.39 H new ATOM 0 HB THR A 22 2.395 21.395 -1.825 1.00 0.40 H new ATOM 0 HG1 THR A 22 3.659 23.004 -3.130 1.00 0.45 H new ATOM 0 HG21 THR A 22 1.326 23.336 -2.931 1.00 0.42 H new ATOM 0 HG22 THR A 22 0.635 23.084 -1.311 1.00 0.42 H new ATOM 0 HG23 THR A 22 1.817 24.387 -1.581 1.00 0.42 H new ATOM 349 N THR A 23 3.881 20.144 0.131 1.00 0.42 N ATOM 350 CA THR A 23 4.864 19.032 0.307 1.00 0.45 C ATOM 351 C THR A 23 4.620 17.878 -0.670 1.00 0.39 C ATOM 352 O THR A 23 3.662 17.855 -1.416 1.00 0.43 O ATOM 353 CB THR A 23 4.759 18.464 1.721 1.00 0.56 C ATOM 354 OG1 THR A 23 3.370 18.330 1.987 1.00 0.55 O ATOM 355 CG2 THR A 23 5.355 19.383 2.779 1.00 0.67 C ATOM 0 H THR A 23 2.930 19.820 -0.045 1.00 0.42 H new ATOM 0 HA THR A 23 5.850 19.456 0.118 1.00 0.45 H new ATOM 0 HB THR A 23 5.311 17.525 1.768 1.00 0.56 H new ATOM 0 HG1 THR A 23 3.140 18.842 2.790 1.00 0.55 H new ATOM 0 HG21 THR A 23 5.249 18.923 3.762 1.00 0.67 H new ATOM 0 HG22 THR A 23 6.412 19.546 2.566 1.00 0.67 H new ATOM 0 HG23 THR A 23 4.831 20.339 2.768 1.00 0.67 H new ATOM 363 N GLU A 24 5.534 16.952 -0.583 1.00 0.41 N ATOM 364 CA GLU A 24 5.554 15.711 -1.396 1.00 0.46 C ATOM 365 C GLU A 24 5.529 14.654 -0.285 1.00 0.49 C ATOM 366 O GLU A 24 6.468 14.512 0.475 1.00 0.82 O ATOM 367 CB GLU A 24 6.858 15.643 -2.271 1.00 0.60 C ATOM 368 CG GLU A 24 8.211 15.890 -1.528 1.00 0.75 C ATOM 369 CD GLU A 24 8.355 17.356 -1.062 1.00 1.03 C ATOM 370 OE1 GLU A 24 8.610 18.172 -1.936 1.00 1.51 O ATOM 371 OE2 GLU A 24 8.203 17.577 0.130 1.00 1.20 O ATOM 0 H GLU A 24 6.319 17.017 0.066 1.00 0.41 H new ATOM 0 HA GLU A 24 4.745 15.606 -2.119 1.00 0.46 H new ATOM 0 HB2 GLU A 24 6.902 14.661 -2.742 1.00 0.60 H new ATOM 0 HB3 GLU A 24 6.770 16.377 -3.072 1.00 0.60 H new ATOM 0 HG2 GLU A 24 8.277 15.227 -0.665 1.00 0.75 H new ATOM 0 HG3 GLU A 24 9.040 15.637 -2.189 1.00 0.75 H new ATOM 378 N ALA A 25 4.436 13.944 -0.219 1.00 0.36 N ATOM 379 CA ALA A 25 4.247 12.885 0.816 1.00 0.46 C ATOM 380 C ALA A 25 3.830 11.551 0.206 1.00 0.49 C ATOM 381 O ALA A 25 3.628 11.431 -0.986 1.00 0.46 O ATOM 382 CB ALA A 25 3.176 13.383 1.801 1.00 0.57 C ATOM 0 H ALA A 25 3.646 14.056 -0.855 1.00 0.36 H new ATOM 0 HA ALA A 25 5.194 12.707 1.325 1.00 0.46 H new ATOM 0 HB1 ALA A 25 3.013 12.630 2.573 1.00 0.57 H new ATOM 0 HB2 ALA A 25 3.511 14.311 2.264 1.00 0.57 H new ATOM 0 HB3 ALA A 25 2.244 13.561 1.265 1.00 0.57 H new ATOM 388 N VAL A 26 3.713 10.590 1.086 1.00 0.63 N ATOM 389 CA VAL A 26 3.309 9.208 0.704 1.00 0.74 C ATOM 390 C VAL A 26 1.885 9.065 1.243 1.00 0.79 C ATOM 391 O VAL A 26 0.960 8.790 0.504 1.00 0.93 O ATOM 392 CB VAL A 26 4.286 8.218 1.376 1.00 0.87 C ATOM 393 CG1 VAL A 26 3.848 6.761 1.111 1.00 1.10 C ATOM 394 CG2 VAL A 26 5.706 8.433 0.805 1.00 0.98 C ATOM 0 H VAL A 26 3.887 10.713 2.084 1.00 0.63 H new ATOM 0 HA VAL A 26 3.337 9.010 -0.367 1.00 0.74 H new ATOM 0 HB VAL A 26 4.283 8.398 2.451 1.00 0.87 H new ATOM 0 HG11 VAL A 26 4.548 6.078 1.592 1.00 1.10 H new ATOM 0 HG12 VAL A 26 2.849 6.602 1.517 1.00 1.10 H new ATOM 0 HG13 VAL A 26 3.838 6.574 0.037 1.00 1.10 H new ATOM 0 HG21 VAL A 26 6.398 7.736 1.278 1.00 0.98 H new ATOM 0 HG22 VAL A 26 5.695 8.260 -0.271 1.00 0.98 H new ATOM 0 HG23 VAL A 26 6.028 9.455 1.005 1.00 0.98 H new ATOM 404 N ASP A 27 1.780 9.262 2.532 1.00 0.76 N ATOM 405 CA ASP A 27 0.469 9.170 3.239 1.00 0.87 C ATOM 406 C ASP A 27 0.267 10.479 4.028 1.00 0.79 C ATOM 407 O ASP A 27 1.014 11.429 3.882 1.00 0.87 O ATOM 408 CB ASP A 27 0.500 7.944 4.193 1.00 0.97 C ATOM 409 CG ASP A 27 1.260 8.270 5.496 1.00 0.81 C ATOM 410 OD1 ASP A 27 2.375 8.752 5.394 1.00 0.81 O ATOM 411 OD2 ASP A 27 0.669 8.019 6.533 1.00 0.87 O ATOM 0 H ASP A 27 2.569 9.488 3.138 1.00 0.76 H new ATOM 0 HA ASP A 27 -0.356 9.039 2.538 1.00 0.87 H new ATOM 0 HB2 ASP A 27 -0.519 7.638 4.430 1.00 0.97 H new ATOM 0 HB3 ASP A 27 0.977 7.102 3.692 1.00 0.97 H new ATOM 416 N ALA A 28 -0.742 10.479 4.861 1.00 0.89 N ATOM 417 CA ALA A 28 -1.050 11.684 5.690 1.00 0.87 C ATOM 418 C ALA A 28 0.069 11.961 6.709 1.00 0.73 C ATOM 419 O ALA A 28 0.481 13.091 6.880 1.00 0.72 O ATOM 420 CB ALA A 28 -2.379 11.448 6.418 1.00 1.08 C ATOM 0 H ALA A 28 -1.371 9.689 5.004 1.00 0.89 H new ATOM 0 HA ALA A 28 -1.125 12.555 5.039 1.00 0.87 H new ATOM 0 HB1 ALA A 28 -2.619 12.319 7.028 1.00 1.08 H new ATOM 0 HB2 ALA A 28 -3.171 11.288 5.687 1.00 1.08 H new ATOM 0 HB3 ALA A 28 -2.293 10.569 7.057 1.00 1.08 H new ATOM 426 N ALA A 29 0.536 10.924 7.364 1.00 0.70 N ATOM 427 CA ALA A 29 1.623 11.093 8.379 1.00 0.60 C ATOM 428 C ALA A 29 2.830 11.846 7.813 1.00 0.48 C ATOM 429 O ALA A 29 3.210 12.863 8.352 1.00 0.51 O ATOM 430 CB ALA A 29 2.067 9.708 8.881 1.00 0.62 C ATOM 0 H ALA A 29 0.210 9.966 7.238 1.00 0.70 H new ATOM 0 HA ALA A 29 1.223 11.687 9.201 1.00 0.60 H new ATOM 0 HB1 ALA A 29 2.859 9.826 9.621 1.00 0.62 H new ATOM 0 HB2 ALA A 29 1.219 9.197 9.336 1.00 0.62 H new ATOM 0 HB3 ALA A 29 2.439 9.119 8.042 1.00 0.62 H new ATOM 436 N THR A 30 3.404 11.335 6.750 1.00 0.45 N ATOM 437 CA THR A 30 4.595 12.000 6.118 1.00 0.44 C ATOM 438 C THR A 30 4.368 13.514 6.025 1.00 0.45 C ATOM 439 O THR A 30 5.186 14.306 6.458 1.00 0.63 O ATOM 440 CB THR A 30 4.804 11.393 4.712 1.00 0.48 C ATOM 441 OG1 THR A 30 5.019 10.011 4.951 1.00 0.66 O ATOM 442 CG2 THR A 30 6.131 11.861 4.082 1.00 0.60 C ATOM 0 H THR A 30 3.098 10.479 6.287 1.00 0.45 H new ATOM 0 HA THR A 30 5.484 11.832 6.725 1.00 0.44 H new ATOM 0 HB THR A 30 3.964 11.659 4.071 1.00 0.48 H new ATOM 0 HG1 THR A 30 4.159 9.540 4.944 1.00 0.66 H new ATOM 0 HG21 THR A 30 6.243 11.414 3.094 1.00 0.60 H new ATOM 0 HG22 THR A 30 6.127 12.947 3.990 1.00 0.60 H new ATOM 0 HG23 THR A 30 6.963 11.554 4.716 1.00 0.60 H new ATOM 450 N ALA A 31 3.243 13.865 5.454 1.00 0.39 N ATOM 451 CA ALA A 31 2.897 15.313 5.307 1.00 0.44 C ATOM 452 C ALA A 31 2.955 15.991 6.674 1.00 0.54 C ATOM 453 O ALA A 31 3.680 16.953 6.845 1.00 0.66 O ATOM 454 CB ALA A 31 1.471 15.453 4.738 1.00 0.46 C ATOM 0 H ALA A 31 2.551 13.214 5.084 1.00 0.39 H new ATOM 0 HA ALA A 31 3.609 15.783 4.629 1.00 0.44 H new ATOM 0 HB1 ALA A 31 1.223 16.509 4.633 1.00 0.46 H new ATOM 0 HB2 ALA A 31 1.419 14.969 3.763 1.00 0.46 H new ATOM 0 HB3 ALA A 31 0.761 14.980 5.416 1.00 0.46 H new ATOM 460 N GLU A 32 2.185 15.456 7.591 1.00 0.56 N ATOM 461 CA GLU A 32 2.136 16.010 8.974 1.00 0.68 C ATOM 462 C GLU A 32 3.537 16.230 9.538 1.00 0.76 C ATOM 463 O GLU A 32 3.770 17.243 10.152 1.00 0.88 O ATOM 464 CB GLU A 32 1.360 15.049 9.893 1.00 0.75 C ATOM 465 CG GLU A 32 1.175 15.735 11.286 1.00 0.94 C ATOM 466 CD GLU A 32 0.274 14.918 12.245 1.00 1.13 C ATOM 467 OE1 GLU A 32 0.006 13.760 11.954 1.00 1.38 O ATOM 468 OE2 GLU A 32 -0.095 15.528 13.238 1.00 1.50 O ATOM 0 H GLU A 32 1.582 14.648 7.434 1.00 0.56 H new ATOM 0 HA GLU A 32 1.630 16.974 8.930 1.00 0.68 H new ATOM 0 HB2 GLU A 32 0.390 14.809 9.457 1.00 0.75 H new ATOM 0 HB3 GLU A 32 1.902 14.110 10.002 1.00 0.75 H new ATOM 0 HG2 GLU A 32 2.152 15.878 11.747 1.00 0.94 H new ATOM 0 HG3 GLU A 32 0.742 16.725 11.143 1.00 0.94 H new ATOM 475 N LYS A 33 4.427 15.296 9.327 1.00 0.75 N ATOM 476 CA LYS A 33 5.819 15.444 9.853 1.00 0.90 C ATOM 477 C LYS A 33 6.554 16.688 9.340 1.00 0.83 C ATOM 478 O LYS A 33 7.040 17.468 10.134 1.00 0.87 O ATOM 479 CB LYS A 33 6.634 14.184 9.477 1.00 1.11 C ATOM 480 CG LYS A 33 6.035 12.914 10.128 1.00 1.27 C ATOM 481 CD LYS A 33 6.210 12.951 11.666 1.00 1.45 C ATOM 482 CE LYS A 33 5.577 11.694 12.289 1.00 1.73 C ATOM 483 NZ LYS A 33 6.242 10.457 11.779 1.00 2.03 N ATOM 0 H LYS A 33 4.250 14.434 8.811 1.00 0.75 H new ATOM 0 HA LYS A 33 5.731 15.563 10.933 1.00 0.90 H new ATOM 0 HB2 LYS A 33 6.649 14.068 8.393 1.00 1.11 H new ATOM 0 HB3 LYS A 33 7.668 14.307 9.799 1.00 1.11 H new ATOM 0 HG2 LYS A 33 4.977 12.837 9.879 1.00 1.27 H new ATOM 0 HG3 LYS A 33 6.523 12.027 9.723 1.00 1.27 H new ATOM 0 HD2 LYS A 33 7.269 13.001 11.920 1.00 1.45 H new ATOM 0 HD3 LYS A 33 5.741 13.847 12.074 1.00 1.45 H new ATOM 0 HE2 LYS A 33 5.664 11.738 13.375 1.00 1.73 H new ATOM 0 HE3 LYS A 33 4.513 11.663 12.055 1.00 1.73 H new ATOM 0 HZ1 LYS A 33 6.014 9.657 12.404 1.00 2.03 H new ATOM 0 HZ2 LYS A 33 5.904 10.252 10.817 1.00 2.03 H new ATOM 0 HZ3 LYS A 33 7.272 10.599 11.761 1.00 2.03 H new ATOM 497 N VAL A 34 6.615 16.862 8.042 1.00 0.81 N ATOM 498 CA VAL A 34 7.337 18.074 7.514 1.00 0.80 C ATOM 499 C VAL A 34 6.584 19.327 7.937 1.00 0.66 C ATOM 500 O VAL A 34 7.159 20.253 8.481 1.00 0.67 O ATOM 501 CB VAL A 34 7.420 17.966 5.965 1.00 0.89 C ATOM 502 CG1 VAL A 34 8.195 19.173 5.383 1.00 0.93 C ATOM 503 CG2 VAL A 34 8.170 16.667 5.582 1.00 1.05 C ATOM 0 H VAL A 34 6.212 16.242 7.340 1.00 0.81 H new ATOM 0 HA VAL A 34 8.348 18.130 7.918 1.00 0.80 H new ATOM 0 HB VAL A 34 6.408 17.955 5.560 1.00 0.89 H new ATOM 0 HG11 VAL A 34 8.245 19.084 4.298 1.00 0.93 H new ATOM 0 HG12 VAL A 34 7.681 20.097 5.648 1.00 0.93 H new ATOM 0 HG13 VAL A 34 9.205 19.189 5.793 1.00 0.93 H new ATOM 0 HG21 VAL A 34 8.230 16.588 4.497 1.00 1.05 H new ATOM 0 HG22 VAL A 34 9.176 16.691 6.000 1.00 1.05 H new ATOM 0 HG23 VAL A 34 7.633 15.806 5.979 1.00 1.05 H new ATOM 513 N PHE A 35 5.306 19.313 7.682 1.00 0.57 N ATOM 514 CA PHE A 35 4.462 20.475 8.050 1.00 0.44 C ATOM 515 C PHE A 35 4.578 20.747 9.557 1.00 0.42 C ATOM 516 O PHE A 35 4.554 21.888 9.967 1.00 0.44 O ATOM 517 CB PHE A 35 3.013 20.156 7.658 1.00 0.44 C ATOM 518 CG PHE A 35 2.761 20.262 6.133 1.00 0.36 C ATOM 519 CD1 PHE A 35 3.368 21.237 5.350 1.00 0.37 C ATOM 520 CD2 PHE A 35 1.887 19.376 5.523 1.00 0.36 C ATOM 521 CE1 PHE A 35 3.106 21.322 4.000 1.00 0.38 C ATOM 522 CE2 PHE A 35 1.624 19.464 4.170 1.00 0.36 C ATOM 523 CZ PHE A 35 2.233 20.437 3.407 1.00 0.36 C ATOM 0 H PHE A 35 4.811 18.542 7.233 1.00 0.57 H new ATOM 0 HA PHE A 35 4.791 21.371 7.524 1.00 0.44 H new ATOM 0 HB2 PHE A 35 2.765 19.149 7.992 1.00 0.44 H new ATOM 0 HB3 PHE A 35 2.343 20.839 8.180 1.00 0.44 H new ATOM 0 HD1 PHE A 35 4.053 21.936 5.805 1.00 0.37 H new ATOM 0 HD2 PHE A 35 1.407 18.609 6.112 1.00 0.36 H new ATOM 0 HE1 PHE A 35 3.586 22.085 3.405 1.00 0.38 H new ATOM 0 HE2 PHE A 35 0.939 18.768 3.708 1.00 0.36 H new ATOM 0 HZ PHE A 35 2.027 20.505 2.349 1.00 0.36 H new ATOM 533 N LYS A 36 4.713 19.703 10.342 1.00 0.60 N ATOM 534 CA LYS A 36 4.830 19.874 11.822 1.00 0.60 C ATOM 535 C LYS A 36 6.135 20.589 12.137 1.00 0.59 C ATOM 536 O LYS A 36 6.081 21.597 12.802 1.00 0.57 O ATOM 537 CB LYS A 36 4.823 18.497 12.543 1.00 0.71 C ATOM 538 CG LYS A 36 4.933 18.674 14.088 1.00 0.65 C ATOM 539 CD LYS A 36 3.647 19.340 14.642 1.00 0.64 C ATOM 540 CE LYS A 36 3.770 19.602 16.151 1.00 0.61 C ATOM 541 NZ LYS A 36 4.768 20.684 16.396 1.00 0.52 N ATOM 0 H LYS A 36 4.747 18.737 10.017 1.00 0.60 H new ATOM 0 HA LYS A 36 3.978 20.457 12.173 1.00 0.60 H new ATOM 0 HB2 LYS A 36 3.906 17.960 12.299 1.00 0.71 H new ATOM 0 HB3 LYS A 36 5.654 17.890 12.183 1.00 0.71 H new ATOM 0 HG2 LYS A 36 5.083 17.704 14.563 1.00 0.65 H new ATOM 0 HG3 LYS A 36 5.802 19.286 14.331 1.00 0.65 H new ATOM 0 HD2 LYS A 36 3.465 20.279 14.120 1.00 0.64 H new ATOM 0 HD3 LYS A 36 2.788 18.697 14.450 1.00 0.64 H new ATOM 0 HE2 LYS A 36 2.801 19.889 16.560 1.00 0.61 H new ATOM 0 HE3 LYS A 36 4.075 18.690 16.664 1.00 0.61 H new ATOM 0 HZ1 LYS A 36 4.561 21.148 17.303 1.00 0.52 H new ATOM 0 HZ2 LYS A 36 5.723 20.274 16.427 1.00 0.52 H new ATOM 0 HZ3 LYS A 36 4.716 21.384 15.629 1.00 0.52 H new ATOM 555 N GLN A 37 7.257 20.076 11.683 1.00 0.67 N ATOM 556 CA GLN A 37 8.564 20.760 11.969 1.00 0.70 C ATOM 557 C GLN A 37 8.408 22.267 11.747 1.00 0.59 C ATOM 558 O GLN A 37 8.724 23.065 12.607 1.00 0.64 O ATOM 559 CB GLN A 37 9.652 20.197 11.037 1.00 0.84 C ATOM 560 CG GLN A 37 9.972 18.748 11.455 1.00 1.05 C ATOM 561 CD GLN A 37 11.053 18.180 10.530 1.00 1.27 C ATOM 562 OE1 GLN A 37 12.174 18.646 10.494 1.00 1.41 O ATOM 563 NE2 GLN A 37 10.750 17.169 9.764 1.00 1.53 N ATOM 0 H GLN A 37 7.325 19.221 11.131 1.00 0.67 H new ATOM 0 HA GLN A 37 8.855 20.580 13.004 1.00 0.70 H new ATOM 0 HB2 GLN A 37 9.311 20.224 10.002 1.00 0.84 H new ATOM 0 HB3 GLN A 37 10.550 20.812 11.093 1.00 0.84 H new ATOM 0 HG2 GLN A 37 10.313 18.723 12.490 1.00 1.05 H new ATOM 0 HG3 GLN A 37 9.072 18.135 11.401 1.00 1.05 H new ATOM 0 HE21 GLN A 37 9.810 16.773 9.790 1.00 1.53 H new ATOM 0 HE22 GLN A 37 11.453 16.774 9.139 1.00 1.53 H new ATOM 572 N TYR A 38 7.903 22.596 10.584 1.00 0.54 N ATOM 573 CA TYR A 38 7.694 24.037 10.240 1.00 0.51 C ATOM 574 C TYR A 38 6.750 24.691 11.271 1.00 0.36 C ATOM 575 O TYR A 38 7.118 25.642 11.928 1.00 0.43 O ATOM 576 CB TYR A 38 7.098 24.119 8.815 1.00 0.57 C ATOM 577 CG TYR A 38 6.934 25.596 8.405 1.00 0.59 C ATOM 578 CD1 TYR A 38 5.833 26.327 8.817 1.00 0.58 C ATOM 579 CD2 TYR A 38 7.889 26.218 7.624 1.00 0.73 C ATOM 580 CE1 TYR A 38 5.693 27.651 8.456 1.00 0.70 C ATOM 581 CE2 TYR A 38 7.748 27.544 7.264 1.00 0.81 C ATOM 582 CZ TYR A 38 6.649 28.269 7.677 1.00 0.79 C ATOM 583 OH TYR A 38 6.512 29.595 7.312 1.00 0.94 O ATOM 0 H TYR A 38 7.627 21.932 9.860 1.00 0.54 H new ATOM 0 HA TYR A 38 8.642 24.575 10.266 1.00 0.51 H new ATOM 0 HB2 TYR A 38 7.749 23.605 8.108 1.00 0.57 H new ATOM 0 HB3 TYR A 38 6.133 23.614 8.784 1.00 0.57 H new ATOM 0 HD1 TYR A 38 5.076 25.856 9.427 1.00 0.58 H new ATOM 0 HD2 TYR A 38 8.754 25.662 7.292 1.00 0.73 H new ATOM 0 HE1 TYR A 38 4.828 28.208 8.786 1.00 0.70 H new ATOM 0 HE2 TYR A 38 8.504 28.017 6.655 1.00 0.81 H new ATOM 0 HH TYR A 38 7.279 29.865 6.765 1.00 0.94 H new ATOM 593 N ALA A 39 5.556 24.170 11.389 1.00 0.32 N ATOM 594 CA ALA A 39 4.545 24.709 12.354 1.00 0.25 C ATOM 595 C ALA A 39 5.093 24.900 13.769 1.00 0.26 C ATOM 596 O ALA A 39 4.717 25.828 14.452 1.00 0.36 O ATOM 597 CB ALA A 39 3.347 23.748 12.382 1.00 0.39 C ATOM 0 H ALA A 39 5.230 23.373 10.843 1.00 0.32 H new ATOM 0 HA ALA A 39 4.253 25.701 12.009 1.00 0.25 H new ATOM 0 HB1 ALA A 39 2.597 24.121 13.079 1.00 0.39 H new ATOM 0 HB2 ALA A 39 2.913 23.679 11.385 1.00 0.39 H new ATOM 0 HB3 ALA A 39 3.680 22.761 12.702 1.00 0.39 H new ATOM 603 N ASN A 40 5.963 24.009 14.166 1.00 0.30 N ATOM 604 CA ASN A 40 6.577 24.080 15.523 1.00 0.35 C ATOM 605 C ASN A 40 7.491 25.308 15.511 1.00 0.43 C ATOM 606 O ASN A 40 7.319 26.199 16.321 1.00 0.53 O ATOM 607 CB ASN A 40 7.381 22.781 15.769 1.00 0.48 C ATOM 608 CG ASN A 40 7.876 22.670 17.223 1.00 0.60 C ATOM 609 OD1 ASN A 40 8.650 21.794 17.549 1.00 0.82 O ATOM 610 ND2 ASN A 40 7.468 23.514 18.133 1.00 0.63 N ATOM 0 H ASN A 40 6.278 23.223 13.597 1.00 0.30 H new ATOM 0 HA ASN A 40 5.838 24.169 16.319 1.00 0.35 H new ATOM 0 HB2 ASN A 40 6.757 21.919 15.533 1.00 0.48 H new ATOM 0 HB3 ASN A 40 8.235 22.751 15.093 1.00 0.48 H new ATOM 0 HD21 ASN A 40 7.800 23.428 19.094 1.00 0.63 H new ATOM 0 HD22 ASN A 40 6.817 24.259 17.883 1.00 0.63 H new ATOM 617 N ASP A 41 8.429 25.301 14.592 1.00 0.47 N ATOM 618 CA ASP A 41 9.403 26.427 14.432 1.00 0.60 C ATOM 619 C ASP A 41 8.662 27.770 14.533 1.00 0.56 C ATOM 620 O ASP A 41 9.046 28.658 15.269 1.00 0.69 O ATOM 621 CB ASP A 41 10.079 26.273 13.067 1.00 0.73 C ATOM 622 CG ASP A 41 11.209 27.304 12.877 1.00 0.89 C ATOM 623 OD1 ASP A 41 10.871 28.467 12.726 1.00 0.95 O ATOM 624 OD2 ASP A 41 12.349 26.867 12.897 1.00 1.13 O ATOM 0 H ASP A 41 8.562 24.538 13.928 1.00 0.47 H new ATOM 0 HA ASP A 41 10.158 26.404 15.218 1.00 0.60 H new ATOM 0 HB2 ASP A 41 10.484 25.266 12.972 1.00 0.73 H new ATOM 0 HB3 ASP A 41 9.338 26.394 12.277 1.00 0.73 H new ATOM 629 N ASN A 42 7.607 27.839 13.761 1.00 0.46 N ATOM 630 CA ASN A 42 6.745 29.054 13.701 1.00 0.50 C ATOM 631 C ASN A 42 6.092 29.347 15.073 1.00 0.52 C ATOM 632 O ASN A 42 6.268 30.428 15.600 1.00 0.69 O ATOM 633 CB ASN A 42 5.705 28.791 12.586 1.00 0.52 C ATOM 634 CG ASN A 42 4.866 30.041 12.292 1.00 0.75 C ATOM 635 OD1 ASN A 42 5.337 31.158 12.346 1.00 1.11 O ATOM 636 ND2 ASN A 42 3.615 29.893 11.964 1.00 1.38 N ATOM 0 H ASN A 42 7.301 27.080 13.153 1.00 0.46 H new ATOM 0 HA ASN A 42 7.325 29.948 13.469 1.00 0.50 H new ATOM 0 HB2 ASN A 42 6.217 28.473 11.678 1.00 0.52 H new ATOM 0 HB3 ASN A 42 5.049 27.973 12.885 1.00 0.52 H new ATOM 0 HD21 ASN A 42 3.042 30.711 11.756 1.00 1.38 H new ATOM 0 HD22 ASN A 42 3.208 28.959 11.915 1.00 1.38 H new ATOM 643 N GLY A 43 5.370 28.391 15.609 1.00 0.43 N ATOM 644 CA GLY A 43 4.691 28.560 16.937 1.00 0.50 C ATOM 645 C GLY A 43 3.165 28.539 16.810 1.00 0.43 C ATOM 646 O GLY A 43 2.478 29.340 17.413 1.00 0.58 O ATOM 0 H GLY A 43 5.219 27.481 15.173 1.00 0.43 H new ATOM 0 HA2 GLY A 43 5.009 27.764 17.610 1.00 0.50 H new ATOM 0 HA3 GLY A 43 5.004 29.502 17.387 1.00 0.50 H new ATOM 650 N VAL A 44 2.697 27.612 16.017 1.00 0.33 N ATOM 651 CA VAL A 44 1.231 27.434 15.769 1.00 0.39 C ATOM 652 C VAL A 44 0.844 25.977 16.058 1.00 0.38 C ATOM 653 O VAL A 44 0.713 25.165 15.161 1.00 0.57 O ATOM 654 CB VAL A 44 0.935 27.844 14.289 1.00 0.52 C ATOM 655 CG1 VAL A 44 1.040 29.379 14.158 1.00 0.66 C ATOM 656 CG2 VAL A 44 1.928 27.183 13.300 1.00 0.54 C ATOM 0 H VAL A 44 3.287 26.949 15.514 1.00 0.33 H new ATOM 0 HA VAL A 44 0.634 28.065 16.427 1.00 0.39 H new ATOM 0 HB VAL A 44 -0.070 27.502 14.039 1.00 0.52 H new ATOM 0 HG11 VAL A 44 0.835 29.671 13.128 1.00 0.66 H new ATOM 0 HG12 VAL A 44 0.315 29.851 14.821 1.00 0.66 H new ATOM 0 HG13 VAL A 44 2.045 29.700 14.433 1.00 0.66 H new ATOM 0 HG21 VAL A 44 1.689 27.493 12.283 1.00 0.54 H new ATOM 0 HG22 VAL A 44 2.944 27.492 13.544 1.00 0.54 H new ATOM 0 HG23 VAL A 44 1.850 26.098 13.377 1.00 0.54 H new ATOM 666 N ASP A 45 0.677 25.683 17.322 1.00 0.33 N ATOM 667 CA ASP A 45 0.305 24.297 17.750 1.00 0.46 C ATOM 668 C ASP A 45 -0.974 24.229 18.616 1.00 0.41 C ATOM 669 O ASP A 45 -0.905 24.090 19.823 1.00 0.55 O ATOM 670 CB ASP A 45 1.541 23.729 18.493 1.00 0.61 C ATOM 671 CG ASP A 45 2.757 23.735 17.535 1.00 0.75 C ATOM 672 OD1 ASP A 45 2.724 22.958 16.593 1.00 0.94 O ATOM 673 OD2 ASP A 45 3.656 24.521 17.793 1.00 0.83 O ATOM 0 H ASP A 45 0.783 26.351 18.086 1.00 0.33 H new ATOM 0 HA ASP A 45 0.051 23.699 16.875 1.00 0.46 H new ATOM 0 HB2 ASP A 45 1.756 24.329 19.377 1.00 0.61 H new ATOM 0 HB3 ASP A 45 1.339 22.715 18.837 1.00 0.61 H new ATOM 678 N GLY A 46 -2.109 24.329 17.962 1.00 0.35 N ATOM 679 CA GLY A 46 -3.441 24.274 18.663 1.00 0.34 C ATOM 680 C GLY A 46 -4.147 23.003 18.170 1.00 0.33 C ATOM 681 O GLY A 46 -4.288 22.042 18.903 1.00 0.45 O ATOM 0 H GLY A 46 -2.172 24.449 16.951 1.00 0.35 H new ATOM 0 HA2 GLY A 46 -3.308 24.248 19.745 1.00 0.34 H new ATOM 0 HA3 GLY A 46 -4.035 25.159 18.436 1.00 0.34 H new ATOM 685 N GLU A 47 -4.567 23.055 16.931 1.00 0.27 N ATOM 686 CA GLU A 47 -5.267 21.905 16.267 1.00 0.31 C ATOM 687 C GLU A 47 -4.344 21.651 15.078 1.00 0.27 C ATOM 688 O GLU A 47 -3.819 22.597 14.520 1.00 0.30 O ATOM 689 CB GLU A 47 -6.703 22.315 15.785 1.00 0.35 C ATOM 690 CG GLU A 47 -6.695 23.220 14.514 1.00 0.34 C ATOM 691 CD GLU A 47 -6.388 22.478 13.177 1.00 0.36 C ATOM 692 OE1 GLU A 47 -6.479 21.258 13.129 1.00 0.44 O ATOM 693 OE2 GLU A 47 -6.075 23.211 12.252 1.00 0.45 O ATOM 0 H GLU A 47 -4.451 23.872 16.331 1.00 0.27 H new ATOM 0 HA GLU A 47 -5.423 21.041 16.913 1.00 0.31 H new ATOM 0 HB2 GLU A 47 -7.279 21.414 15.577 1.00 0.35 H new ATOM 0 HB3 GLU A 47 -7.213 22.840 16.593 1.00 0.35 H new ATOM 0 HG2 GLU A 47 -7.667 23.707 14.427 1.00 0.34 H new ATOM 0 HG3 GLU A 47 -5.955 24.008 14.653 1.00 0.34 H new ATOM 700 N TRP A 48 -4.166 20.413 14.710 1.00 0.27 N ATOM 701 CA TRP A 48 -3.264 20.126 13.557 1.00 0.31 C ATOM 702 C TRP A 48 -3.844 18.926 12.791 1.00 0.34 C ATOM 703 O TRP A 48 -3.539 17.788 13.095 1.00 0.49 O ATOM 704 CB TRP A 48 -1.956 19.861 14.179 1.00 0.36 C ATOM 705 CG TRP A 48 -0.736 20.298 13.376 1.00 0.43 C ATOM 706 CD1 TRP A 48 0.445 20.437 14.008 1.00 0.57 C ATOM 707 CD2 TRP A 48 -0.589 20.602 12.069 1.00 0.43 C ATOM 708 NE1 TRP A 48 1.260 20.824 13.053 1.00 0.65 N ATOM 709 CE2 TRP A 48 0.728 20.950 11.853 1.00 0.57 C ATOM 710 CE3 TRP A 48 -1.463 20.630 11.002 1.00 0.35 C ATOM 711 CZ2 TRP A 48 1.168 21.314 10.608 1.00 0.61 C ATOM 712 CZ3 TRP A 48 -1.030 20.991 9.757 1.00 0.39 C ATOM 713 CH2 TRP A 48 0.286 21.333 9.560 1.00 0.51 C ATOM 0 H TRP A 48 -4.597 19.599 15.148 1.00 0.27 H new ATOM 0 HA TRP A 48 -3.166 20.930 12.828 1.00 0.31 H new ATOM 0 HB2 TRP A 48 -1.928 20.361 15.147 1.00 0.36 H new ATOM 0 HB3 TRP A 48 -1.877 18.791 14.371 1.00 0.36 H new ATOM 0 HD1 TRP A 48 0.669 20.270 15.051 1.00 0.57 H new ATOM 0 HE1 TRP A 48 2.246 21.016 13.229 1.00 0.65 H new ATOM 0 HE3 TRP A 48 -2.499 20.364 11.152 1.00 0.35 H new ATOM 0 HZ2 TRP A 48 2.202 21.584 10.454 1.00 0.61 H new ATOM 0 HZ3 TRP A 48 -1.722 21.007 8.928 1.00 0.39 H new ATOM 0 HH2 TRP A 48 0.626 21.618 8.575 1.00 0.51 H new ATOM 724 N THR A 49 -4.667 19.208 11.820 1.00 0.32 N ATOM 725 CA THR A 49 -5.298 18.095 11.024 1.00 0.35 C ATOM 726 C THR A 49 -5.456 18.427 9.552 1.00 0.36 C ATOM 727 O THR A 49 -4.786 19.307 9.072 1.00 0.46 O ATOM 728 CB THR A 49 -6.680 17.762 11.639 1.00 0.38 C ATOM 729 OG1 THR A 49 -6.620 18.113 13.016 1.00 0.44 O ATOM 730 CG2 THR A 49 -6.761 16.235 11.685 1.00 0.44 C ATOM 0 H THR A 49 -4.934 20.151 11.538 1.00 0.32 H new ATOM 0 HA THR A 49 -4.629 17.236 11.076 1.00 0.35 H new ATOM 0 HB THR A 49 -7.485 18.252 11.090 1.00 0.38 H new ATOM 0 HG1 THR A 49 -7.481 17.917 13.441 1.00 0.44 H new ATOM 0 HG21 THR A 49 -7.718 15.934 12.111 1.00 0.44 H new ATOM 0 HG22 THR A 49 -6.672 15.835 10.675 1.00 0.44 H new ATOM 0 HG23 THR A 49 -5.951 15.846 12.302 1.00 0.44 H new ATOM 738 N TYR A 50 -6.320 17.716 8.870 1.00 0.39 N ATOM 739 CA TYR A 50 -6.566 17.955 7.410 1.00 0.41 C ATOM 740 C TYR A 50 -7.954 18.561 7.106 1.00 0.37 C ATOM 741 O TYR A 50 -8.905 18.300 7.820 1.00 0.49 O ATOM 742 CB TYR A 50 -6.329 16.579 6.727 1.00 0.57 C ATOM 743 CG TYR A 50 -7.592 15.923 6.158 1.00 0.62 C ATOM 744 CD1 TYR A 50 -8.534 15.392 7.018 1.00 0.73 C ATOM 745 CD2 TYR A 50 -7.806 15.843 4.794 1.00 0.69 C ATOM 746 CE1 TYR A 50 -9.671 14.787 6.526 1.00 0.89 C ATOM 747 CE2 TYR A 50 -8.945 15.236 4.304 1.00 0.84 C ATOM 748 CZ TYR A 50 -9.887 14.702 5.166 1.00 0.94 C ATOM 749 OH TYR A 50 -11.028 14.088 4.687 1.00 1.16 O ATOM 0 H TYR A 50 -6.878 16.963 9.272 1.00 0.39 H new ATOM 0 HA TYR A 50 -5.889 18.714 7.018 1.00 0.41 H new ATOM 0 HB2 TYR A 50 -5.608 16.708 5.920 1.00 0.57 H new ATOM 0 HB3 TYR A 50 -5.878 15.901 7.452 1.00 0.57 H new ATOM 0 HD1 TYR A 50 -8.378 15.451 8.085 1.00 0.73 H new ATOM 0 HD2 TYR A 50 -7.080 16.257 4.110 1.00 0.69 H new ATOM 0 HE1 TYR A 50 -10.398 14.376 7.211 1.00 0.89 H new ATOM 0 HE2 TYR A 50 -9.103 15.177 3.237 1.00 0.84 H new ATOM 0 HH TYR A 50 -11.027 14.114 3.707 1.00 1.16 H new ATOM 759 N ASP A 51 -8.022 19.357 6.055 1.00 0.36 N ATOM 760 CA ASP A 51 -9.319 20.013 5.666 1.00 0.42 C ATOM 761 C ASP A 51 -9.555 20.257 4.186 1.00 0.46 C ATOM 762 O ASP A 51 -9.610 21.370 3.696 1.00 0.59 O ATOM 763 CB ASP A 51 -9.372 21.310 6.408 1.00 0.47 C ATOM 764 CG ASP A 51 -10.786 21.927 6.541 1.00 0.62 C ATOM 765 OD1 ASP A 51 -11.743 21.328 6.072 1.00 0.88 O ATOM 766 OD2 ASP A 51 -10.821 22.998 7.125 1.00 0.77 O ATOM 0 H ASP A 51 -7.232 19.580 5.450 1.00 0.36 H new ATOM 0 HA ASP A 51 -10.113 19.313 5.926 1.00 0.42 H new ATOM 0 HB2 ASP A 51 -8.962 21.158 7.407 1.00 0.47 H new ATOM 0 HB3 ASP A 51 -8.724 22.027 5.904 1.00 0.47 H new ATOM 829 N THR A 56 -5.835 18.479 1.986 1.00 0.42 N ATOM 830 CA THR A 56 -5.359 19.830 2.474 1.00 0.37 C ATOM 831 C THR A 56 -5.057 19.572 3.929 1.00 0.36 C ATOM 832 O THR A 56 -5.718 18.768 4.557 1.00 0.43 O ATOM 833 CB THR A 56 -6.430 20.966 2.471 1.00 0.36 C ATOM 834 OG1 THR A 56 -6.885 21.069 1.129 1.00 0.41 O ATOM 835 CG2 THR A 56 -5.760 22.341 2.700 1.00 0.42 C ATOM 0 HA THR A 56 -4.550 20.170 1.827 1.00 0.37 H new ATOM 0 HB THR A 56 -7.187 20.744 3.224 1.00 0.36 H new ATOM 0 HG1 THR A 56 -6.738 20.217 0.667 1.00 0.41 H new ATOM 0 HG21 THR A 56 -6.521 23.122 2.695 1.00 0.42 H new ATOM 0 HG22 THR A 56 -5.247 22.340 3.662 1.00 0.42 H new ATOM 0 HG23 THR A 56 -5.039 22.532 1.905 1.00 0.42 H new ATOM 843 N PHE A 57 -4.068 20.258 4.421 1.00 0.31 N ATOM 844 CA PHE A 57 -3.681 20.089 5.835 1.00 0.30 C ATOM 845 C PHE A 57 -3.816 21.494 6.410 1.00 0.26 C ATOM 846 O PHE A 57 -3.582 22.479 5.742 1.00 0.29 O ATOM 847 CB PHE A 57 -2.254 19.529 5.843 1.00 0.32 C ATOM 848 CG PHE A 57 -2.160 18.386 6.875 1.00 0.32 C ATOM 849 CD1 PHE A 57 -2.953 17.265 6.678 1.00 0.79 C ATOM 850 CD2 PHE A 57 -1.340 18.440 7.983 1.00 0.75 C ATOM 851 CE1 PHE A 57 -2.932 16.218 7.568 1.00 0.84 C ATOM 852 CE2 PHE A 57 -1.314 17.394 8.885 1.00 0.83 C ATOM 853 CZ PHE A 57 -2.113 16.282 8.674 1.00 0.55 C ATOM 0 H PHE A 57 -3.510 20.932 3.897 1.00 0.31 H new ATOM 0 HA PHE A 57 -4.279 19.397 6.428 1.00 0.30 H new ATOM 0 HB2 PHE A 57 -1.990 19.162 4.851 1.00 0.32 H new ATOM 0 HB3 PHE A 57 -1.543 20.317 6.091 1.00 0.32 H new ATOM 0 HD1 PHE A 57 -3.597 17.214 5.812 1.00 0.79 H new ATOM 0 HD2 PHE A 57 -0.715 19.305 8.146 1.00 0.75 H new ATOM 0 HE1 PHE A 57 -3.554 15.351 7.401 1.00 0.84 H new ATOM 0 HE2 PHE A 57 -0.672 17.443 9.752 1.00 0.83 H new ATOM 0 HZ PHE A 57 -2.094 15.463 9.378 1.00 0.55 H new ATOM 863 N THR A 58 -4.199 21.560 7.643 1.00 0.24 N ATOM 864 CA THR A 58 -4.377 22.871 8.321 1.00 0.23 C ATOM 865 C THR A 58 -3.953 22.784 9.772 1.00 0.21 C ATOM 866 O THR A 58 -4.201 21.808 10.456 1.00 0.29 O ATOM 867 CB THR A 58 -5.813 23.302 8.394 1.00 0.28 C ATOM 868 OG1 THR A 58 -6.435 22.944 7.165 1.00 0.38 O ATOM 869 CG2 THR A 58 -5.946 24.836 8.425 1.00 0.42 C ATOM 0 H THR A 58 -4.402 20.748 8.226 1.00 0.24 H new ATOM 0 HA THR A 58 -3.781 23.568 7.732 1.00 0.23 H new ATOM 0 HB THR A 58 -6.245 22.845 9.284 1.00 0.28 H new ATOM 0 HG1 THR A 58 -7.377 23.213 7.185 1.00 0.38 H new ATOM 0 HG21 THR A 58 -7.000 25.109 8.478 1.00 0.42 H new ATOM 0 HG22 THR A 58 -5.425 25.229 9.298 1.00 0.42 H new ATOM 0 HG23 THR A 58 -5.507 25.258 7.521 1.00 0.42 H new ATOM 877 N VAL A 59 -3.339 23.845 10.172 1.00 0.25 N ATOM 878 CA VAL A 59 -2.853 23.981 11.558 1.00 0.29 C ATOM 879 C VAL A 59 -3.426 25.309 12.010 1.00 0.27 C ATOM 880 O VAL A 59 -3.206 26.341 11.410 1.00 0.45 O ATOM 881 CB VAL A 59 -1.354 23.959 11.497 1.00 0.33 C ATOM 882 CG1 VAL A 59 -0.840 24.971 10.541 1.00 0.35 C ATOM 883 CG2 VAL A 59 -0.715 24.102 12.879 1.00 0.42 C ATOM 0 H VAL A 59 -3.147 24.651 9.577 1.00 0.25 H new ATOM 0 HA VAL A 59 -3.150 23.196 12.254 1.00 0.29 H new ATOM 0 HB VAL A 59 -1.062 22.977 11.124 1.00 0.33 H new ATOM 0 HG11 VAL A 59 0.249 24.931 10.519 1.00 0.35 H new ATOM 0 HG12 VAL A 59 -1.231 24.762 9.545 1.00 0.35 H new ATOM 0 HG13 VAL A 59 -1.160 25.964 10.856 1.00 0.35 H new ATOM 0 HG21 VAL A 59 0.370 24.080 12.782 1.00 0.42 H new ATOM 0 HG22 VAL A 59 -1.021 25.048 13.325 1.00 0.42 H new ATOM 0 HG23 VAL A 59 -1.039 23.279 13.516 1.00 0.42 H new ATOM 893 N THR A 60 -4.162 25.235 13.071 1.00 0.32 N ATOM 894 CA THR A 60 -4.779 26.489 13.600 1.00 0.36 C ATOM 895 C THR A 60 -4.481 26.603 15.077 1.00 0.37 C ATOM 896 O THR A 60 -4.385 25.605 15.756 1.00 0.38 O ATOM 897 CB THR A 60 -6.310 26.457 13.365 1.00 0.45 C ATOM 898 OG1 THR A 60 -6.450 26.283 11.957 1.00 0.47 O ATOM 899 CG2 THR A 60 -6.951 27.823 13.649 1.00 0.52 C ATOM 0 H THR A 60 -4.366 24.383 13.593 1.00 0.32 H new ATOM 0 HA THR A 60 -4.363 27.352 13.081 1.00 0.36 H new ATOM 0 HB THR A 60 -6.767 25.694 13.995 1.00 0.45 H new ATOM 0 HG1 THR A 60 -6.352 25.334 11.733 1.00 0.47 H new ATOM 0 HG21 THR A 60 -8.025 27.764 13.474 1.00 0.52 H new ATOM 0 HG22 THR A 60 -6.767 28.103 14.686 1.00 0.52 H new ATOM 0 HG23 THR A 60 -6.516 28.573 12.988 1.00 0.52 H new