USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 437 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 36 CYS SG : rot 106:sc= 0.515 USER MOD Set 1.2: A 82 TYR OH : rot 180:sc= 0.733 USER MOD Set 2.1: A 59 SER OG : rot -89:sc= 0.628 USER MOD Set 2.2: A 61 THR OG1 : rot 37:sc= 0.352 USER MOD Single : A 25 SER OG : rot 180:sc= -0.208 USER MOD Single : A 27 HIS : no HE2:sc=-0.00948 K(o=-0.0095,f=-0.88) USER MOD Single : A 31 MET CE :methyl 144:sc= -0.36 (180deg=-1.92) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 103:sc= 0.566 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -170:sc= -0.0107 (180deg=-0.12) USER MOD Single : A 47 THR OG1 : rot 98:sc= 0.739 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.00036) USER MOD Single : A 68 SER OG : rot -22:sc= 0.215 USER MOD Single : A 72 HIS : no HD1:sc= -0.521 X(o=-0.52,f=-0.09) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 34:sc= 0.322 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 6.553 7.255 10.466 1.00 0.00 N ATOM 2 CA ALA A 22 5.092 7.254 10.669 1.00 0.00 C ATOM 3 C ALA A 22 4.396 6.605 9.464 1.00 0.00 C ATOM 4 O ALA A 22 3.854 5.497 9.575 1.00 0.00 O ATOM 5 CB ALA A 22 4.586 8.687 10.923 1.00 0.00 C ATOM 0 HA ALA A 22 4.849 6.662 11.551 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.506 8.671 11.071 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.068 9.091 11.813 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.825 9.315 10.065 1.00 0.00 H new ATOM 11 N GLY A 23 4.447 7.293 8.309 1.00 0.00 N ATOM 12 CA GLY A 23 3.791 6.840 7.079 1.00 0.00 C ATOM 13 C GLY A 23 4.784 6.272 6.074 1.00 0.00 C ATOM 14 O GLY A 23 5.600 7.014 5.518 1.00 0.00 O ATOM 0 H GLY A 23 4.945 8.177 8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.049 6.080 7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.255 7.674 6.626 1.00 0.00 H new ATOM 18 N LEU A 24 4.711 4.954 5.848 1.00 0.00 N ATOM 19 CA LEU A 24 5.577 4.231 4.905 1.00 0.00 C ATOM 20 C LEU A 24 5.043 4.387 3.470 1.00 0.00 C ATOM 21 O LEU A 24 3.976 3.860 3.143 1.00 0.00 O ATOM 22 CB LEU A 24 5.626 2.734 5.283 1.00 0.00 C ATOM 23 CG LEU A 24 6.101 2.392 6.725 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.891 0.895 7.034 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.572 2.812 6.947 1.00 0.00 C ATOM 0 H LEU A 24 4.039 4.350 6.322 1.00 0.00 H new ATOM 0 HA LEU A 24 6.582 4.649 4.957 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.629 2.316 5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.285 2.227 4.578 1.00 0.00 H new ATOM 0 HG LEU A 24 5.490 2.965 7.423 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.231 0.682 8.047 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.832 0.651 6.947 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.461 0.294 6.326 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.873 2.559 7.964 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.211 2.286 6.238 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.670 3.887 6.796 1.00 0.00 H new ATOM 37 N SER A 25 5.787 5.113 2.635 1.00 0.00 N ATOM 38 CA SER A 25 5.404 5.399 1.245 1.00 0.00 C ATOM 39 C SER A 25 5.809 4.226 0.318 1.00 0.00 C ATOM 40 O SER A 25 6.955 3.765 0.381 1.00 0.00 O ATOM 41 CB SER A 25 6.087 6.718 0.812 1.00 0.00 C ATOM 42 OG SER A 25 5.730 7.099 -0.498 1.00 0.00 O ATOM 0 H SER A 25 6.681 5.524 2.903 1.00 0.00 H new ATOM 0 HA SER A 25 4.322 5.511 1.169 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.813 7.512 1.507 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.169 6.601 0.872 1.00 0.00 H new ATOM 0 HG SER A 25 6.182 7.937 -0.730 1.00 0.00 H new ATOM 48 N PHE A 26 4.858 3.728 -0.517 1.00 0.00 N ATOM 49 CA PHE A 26 5.120 2.637 -1.500 1.00 0.00 C ATOM 50 C PHE A 26 4.704 3.065 -2.921 1.00 0.00 C ATOM 51 O PHE A 26 3.513 3.173 -3.226 1.00 0.00 O ATOM 52 CB PHE A 26 4.408 1.323 -1.081 1.00 0.00 C ATOM 53 CG PHE A 26 5.001 0.720 0.190 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.116 -0.119 0.130 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.474 1.020 1.446 1.00 0.00 C ATOM 56 CE1 PHE A 26 6.676 -0.638 1.279 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.040 0.506 2.588 1.00 0.00 C ATOM 58 CZ PHE A 26 6.136 -0.326 2.506 1.00 0.00 C ATOM 0 H PHE A 26 3.896 4.067 -0.530 1.00 0.00 H new ATOM 0 HA PHE A 26 6.193 2.444 -1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.348 1.521 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.481 0.599 -1.892 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.546 -0.365 -0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.610 1.664 1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.536 -1.288 1.216 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.625 0.755 3.553 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.572 -0.734 3.406 1.00 0.00 H new ATOM 68 N HIS A 27 5.718 3.303 -3.773 1.00 0.00 N ATOM 69 CA HIS A 27 5.553 3.814 -5.149 1.00 0.00 C ATOM 70 C HIS A 27 5.220 2.654 -6.116 1.00 0.00 C ATOM 71 O HIS A 27 6.087 1.842 -6.429 1.00 0.00 O ATOM 72 CB HIS A 27 6.874 4.532 -5.553 1.00 0.00 C ATOM 73 CG HIS A 27 6.899 5.167 -6.920 1.00 0.00 C ATOM 74 ND1 HIS A 27 6.374 6.417 -7.182 1.00 0.00 N ATOM 75 CD2 HIS A 27 7.439 4.744 -8.089 1.00 0.00 C ATOM 76 CE1 HIS A 27 6.593 6.729 -8.442 1.00 0.00 C ATOM 77 NE2 HIS A 27 7.241 5.735 -9.011 1.00 0.00 N ATOM 0 H HIS A 27 6.693 3.143 -3.521 1.00 0.00 H new ATOM 0 HA HIS A 27 4.724 4.520 -5.201 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.083 5.305 -4.813 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.687 3.808 -5.497 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.891 7.007 -6.504 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.934 3.800 -8.261 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.292 7.646 -8.927 1.00 0.00 H new ATOM 86 N VAL A 28 3.947 2.561 -6.552 1.00 0.00 N ATOM 87 CA VAL A 28 3.481 1.501 -7.482 1.00 0.00 C ATOM 88 C VAL A 28 2.912 2.147 -8.767 1.00 0.00 C ATOM 89 O VAL A 28 1.747 2.523 -8.804 1.00 0.00 O ATOM 90 CB VAL A 28 2.379 0.576 -6.823 1.00 0.00 C ATOM 91 CG1 VAL A 28 2.021 -0.611 -7.751 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.805 0.079 -5.419 1.00 0.00 C ATOM 0 H VAL A 28 3.213 3.213 -6.274 1.00 0.00 H new ATOM 0 HA VAL A 28 4.340 0.875 -7.724 1.00 0.00 H new ATOM 0 HB VAL A 28 1.484 1.184 -6.691 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.262 -1.230 -7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.636 -0.230 -8.697 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.913 -1.209 -7.937 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.020 -0.552 -5.003 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.728 -0.496 -5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.968 0.935 -4.764 1.00 0.00 H new ATOM 102 N GLU A 29 3.745 2.271 -9.812 1.00 0.00 N ATOM 103 CA GLU A 29 3.353 2.923 -11.086 1.00 0.00 C ATOM 104 C GLU A 29 2.326 2.086 -11.877 1.00 0.00 C ATOM 105 O GLU A 29 1.563 2.634 -12.680 1.00 0.00 O ATOM 106 CB GLU A 29 4.608 3.188 -11.950 1.00 0.00 C ATOM 107 CG GLU A 29 5.620 4.148 -11.295 1.00 0.00 C ATOM 108 CD GLU A 29 6.888 4.384 -12.125 1.00 0.00 C ATOM 109 OE1 GLU A 29 6.774 4.817 -13.290 1.00 0.00 O ATOM 110 OE2 GLU A 29 8.010 4.157 -11.615 1.00 0.00 O ATOM 0 H GLU A 29 4.705 1.927 -9.805 1.00 0.00 H new ATOM 0 HA GLU A 29 2.874 3.870 -10.837 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.103 2.239 -12.157 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.297 3.601 -12.909 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.132 5.106 -11.116 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.905 3.749 -10.321 1.00 0.00 H new ATOM 117 N ASP A 30 2.321 0.764 -11.634 1.00 0.00 N ATOM 118 CA ASP A 30 1.417 -0.195 -12.314 1.00 0.00 C ATOM 119 C ASP A 30 -0.024 -0.088 -11.766 1.00 0.00 C ATOM 120 O ASP A 30 -0.992 -0.487 -12.432 1.00 0.00 O ATOM 121 CB ASP A 30 1.981 -1.632 -12.143 1.00 0.00 C ATOM 122 CG ASP A 30 1.194 -2.709 -12.913 1.00 0.00 C ATOM 123 OD1 ASP A 30 1.147 -2.635 -14.161 1.00 0.00 O ATOM 124 OD2 ASP A 30 0.626 -3.631 -12.283 1.00 0.00 O ATOM 0 H ASP A 30 2.945 0.323 -10.958 1.00 0.00 H new ATOM 0 HA ASP A 30 1.371 0.046 -13.376 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.018 -1.646 -12.477 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.984 -1.887 -11.083 1.00 0.00 H new ATOM 129 N MET A 31 -0.138 0.483 -10.560 1.00 0.00 N ATOM 130 CA MET A 31 -1.419 0.751 -9.887 1.00 0.00 C ATOM 131 C MET A 31 -2.154 1.938 -10.557 1.00 0.00 C ATOM 132 O MET A 31 -1.524 2.928 -10.927 1.00 0.00 O ATOM 133 CB MET A 31 -1.140 1.073 -8.398 1.00 0.00 C ATOM 134 CG MET A 31 -2.327 1.606 -7.599 1.00 0.00 C ATOM 135 SD MET A 31 -1.816 2.298 -6.019 1.00 0.00 S ATOM 136 CE MET A 31 -3.326 3.108 -5.529 1.00 0.00 C ATOM 0 H MET A 31 0.671 0.778 -10.013 1.00 0.00 H new ATOM 0 HA MET A 31 -2.058 -0.128 -9.966 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.776 0.168 -7.912 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.335 1.806 -8.349 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.842 2.371 -8.181 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.041 0.800 -7.429 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.449 3.026 -4.449 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.283 4.160 -5.811 1.00 0.00 H new ATOM 0 HE3 MET A 31 -4.172 2.634 -6.027 1.00 0.00 H new ATOM 146 N THR A 32 -3.484 1.812 -10.707 1.00 0.00 N ATOM 147 CA THR A 32 -4.376 2.916 -11.126 1.00 0.00 C ATOM 148 C THR A 32 -5.132 3.460 -9.885 1.00 0.00 C ATOM 149 O THR A 32 -5.153 2.798 -8.841 1.00 0.00 O ATOM 150 CB THR A 32 -5.374 2.448 -12.237 1.00 0.00 C ATOM 151 OG1 THR A 32 -6.094 3.569 -12.759 1.00 0.00 O ATOM 152 CG2 THR A 32 -6.375 1.392 -11.741 1.00 0.00 C ATOM 0 H THR A 32 -3.978 0.935 -10.540 1.00 0.00 H new ATOM 0 HA THR A 32 -3.774 3.717 -11.556 1.00 0.00 H new ATOM 0 HB THR A 32 -4.770 1.986 -13.018 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.714 3.265 -13.454 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.039 1.109 -12.557 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.833 0.513 -11.392 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.963 1.805 -10.921 1.00 0.00 H new ATOM 160 N CYS A 33 -5.721 4.671 -9.997 1.00 0.00 N ATOM 161 CA CYS A 33 -6.366 5.367 -8.860 1.00 0.00 C ATOM 162 C CYS A 33 -7.650 4.640 -8.344 1.00 0.00 C ATOM 163 O CYS A 33 -7.541 3.652 -7.612 1.00 0.00 O ATOM 164 CB CYS A 33 -6.626 6.847 -9.240 1.00 0.00 C ATOM 165 SG CYS A 33 -7.612 7.097 -10.738 1.00 0.00 S ATOM 0 H CYS A 33 -5.763 5.192 -10.873 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.680 5.342 -8.014 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.130 7.336 -8.407 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.666 7.346 -9.369 1.00 0.00 H new ATOM 0 HG CYS A 33 -8.827 7.421 -10.409 1.00 0.00 H new ATOM 171 N GLY A 34 -8.847 5.081 -8.784 1.00 0.00 N ATOM 172 CA GLY A 34 -10.119 4.685 -8.156 1.00 0.00 C ATOM 173 C GLY A 34 -10.530 3.235 -8.407 1.00 0.00 C ATOM 174 O GLY A 34 -11.138 2.597 -7.536 1.00 0.00 O ATOM 0 H GLY A 34 -8.956 5.715 -9.576 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -10.043 4.846 -7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.909 5.341 -8.522 1.00 0.00 H new ATOM 178 N HIS A 35 -10.176 2.710 -9.590 1.00 0.00 N ATOM 179 CA HIS A 35 -10.523 1.334 -10.010 1.00 0.00 C ATOM 180 C HIS A 35 -9.673 0.276 -9.273 1.00 0.00 C ATOM 181 O HIS A 35 -10.014 -0.909 -9.289 1.00 0.00 O ATOM 182 CB HIS A 35 -10.366 1.174 -11.548 1.00 0.00 C ATOM 183 CG HIS A 35 -11.352 1.978 -12.370 1.00 0.00 C ATOM 184 ND1 HIS A 35 -12.484 1.432 -12.935 1.00 0.00 N ATOM 185 CD2 HIS A 35 -11.361 3.285 -12.733 1.00 0.00 C ATOM 186 CE1 HIS A 35 -13.134 2.362 -13.605 1.00 0.00 C ATOM 187 NE2 HIS A 35 -12.475 3.497 -13.498 1.00 0.00 N ATOM 0 H HIS A 35 -9.639 3.225 -10.288 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.566 1.167 -9.741 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.355 1.467 -11.829 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.475 0.120 -11.803 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.621 4.025 -12.466 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -14.054 2.217 -14.151 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -12.749 4.386 -13.916 1.00 0.00 H new ATOM 196 N CYS A 36 -8.579 0.707 -8.615 1.00 0.00 N ATOM 197 CA CYS A 36 -7.683 -0.199 -7.861 1.00 0.00 C ATOM 198 C CYS A 36 -7.560 0.221 -6.386 1.00 0.00 C ATOM 199 O CYS A 36 -6.994 -0.532 -5.595 1.00 0.00 O ATOM 200 CB CYS A 36 -6.289 -0.235 -8.523 1.00 0.00 C ATOM 201 SG CYS A 36 -5.060 -1.225 -7.650 1.00 0.00 S ATOM 0 H CYS A 36 -8.291 1.685 -8.589 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.121 -1.197 -7.885 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.394 -0.623 -9.536 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.917 0.786 -8.609 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.863 -2.338 -8.293 1.00 0.00 H new ATOM 207 N ALA A 37 -8.129 1.389 -6.013 1.00 0.00 N ATOM 208 CA ALA A 37 -7.929 1.991 -4.675 1.00 0.00 C ATOM 209 C ALA A 37 -8.360 1.047 -3.534 1.00 0.00 C ATOM 210 O ALA A 37 -7.539 0.676 -2.705 1.00 0.00 O ATOM 211 CB ALA A 37 -8.681 3.328 -4.579 1.00 0.00 C ATOM 0 H ALA A 37 -8.734 1.937 -6.624 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.860 2.167 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.527 3.762 -3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.304 4.013 -5.339 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -9.746 3.159 -4.739 1.00 0.00 H new ATOM 217 N GLY A 38 -9.618 0.591 -3.579 1.00 0.00 N ATOM 218 CA GLY A 38 -10.204 -0.227 -2.508 1.00 0.00 C ATOM 219 C GLY A 38 -9.545 -1.593 -2.330 1.00 0.00 C ATOM 220 O GLY A 38 -9.372 -2.060 -1.197 1.00 0.00 O ATOM 0 H GLY A 38 -10.255 0.777 -4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.136 0.322 -1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.264 -0.372 -2.716 1.00 0.00 H new ATOM 224 N VAL A 39 -9.168 -2.226 -3.455 1.00 0.00 N ATOM 225 CA VAL A 39 -8.595 -3.586 -3.453 1.00 0.00 C ATOM 226 C VAL A 39 -7.121 -3.589 -2.958 1.00 0.00 C ATOM 227 O VAL A 39 -6.721 -4.484 -2.202 1.00 0.00 O ATOM 228 CB VAL A 39 -8.737 -4.284 -4.869 1.00 0.00 C ATOM 229 CG1 VAL A 39 -7.917 -3.576 -5.976 1.00 0.00 C ATOM 230 CG2 VAL A 39 -8.383 -5.786 -4.791 1.00 0.00 C ATOM 0 H VAL A 39 -9.250 -1.814 -4.385 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.174 -4.176 -2.743 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.785 -4.192 -5.152 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.055 -4.100 -6.922 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.258 -2.546 -6.079 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.861 -3.583 -5.707 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.490 -6.237 -5.778 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.354 -5.900 -4.450 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -9.055 -6.282 -4.091 1.00 0.00 H new ATOM 240 N ILE A 40 -6.326 -2.577 -3.380 1.00 0.00 N ATOM 241 CA ILE A 40 -4.888 -2.477 -3.016 1.00 0.00 C ATOM 242 C ILE A 40 -4.724 -2.016 -1.550 1.00 0.00 C ATOM 243 O ILE A 40 -3.807 -2.464 -0.840 1.00 0.00 O ATOM 244 CB ILE A 40 -4.096 -1.527 -4.003 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.553 -1.743 -3.879 1.00 0.00 C ATOM 246 CG2 ILE A 40 -4.460 -0.031 -3.794 1.00 0.00 C ATOM 247 CD1 ILE A 40 -1.721 -0.924 -4.855 1.00 0.00 C ATOM 0 H ILE A 40 -6.655 -1.816 -3.974 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.456 -3.473 -3.112 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.401 -1.798 -5.014 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.245 -1.497 -2.863 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.333 -2.800 -4.032 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.892 0.583 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.526 0.112 -3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.217 0.263 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.663 -1.136 -4.699 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.996 -1.186 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.907 0.137 -4.690 1.00 0.00 H new ATOM 259 N LYS A 41 -5.636 -1.119 -1.110 1.00 0.00 N ATOM 260 CA LYS A 41 -5.705 -0.659 0.281 1.00 0.00 C ATOM 261 C LYS A 41 -6.084 -1.828 1.185 1.00 0.00 C ATOM 262 O LYS A 41 -5.383 -2.121 2.146 1.00 0.00 O ATOM 263 CB LYS A 41 -6.749 0.472 0.441 1.00 0.00 C ATOM 264 CG LYS A 41 -6.349 1.844 -0.152 1.00 0.00 C ATOM 265 CD LYS A 41 -7.479 2.889 0.030 1.00 0.00 C ATOM 266 CE LYS A 41 -7.151 4.253 -0.582 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.252 5.230 -0.384 1.00 0.00 N ATOM 0 H LYS A 41 -6.341 -0.699 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.727 -0.269 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.679 0.152 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.956 0.603 1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.440 2.201 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.122 1.732 -1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.394 2.506 -0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.679 3.015 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.237 4.641 -0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.958 4.135 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.990 6.140 -0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.119 4.872 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.420 5.363 0.634 1.00 0.00 H new ATOM 281 N GLY A 42 -7.193 -2.501 0.805 1.00 0.00 N ATOM 282 CA GLY A 42 -7.744 -3.640 1.542 1.00 0.00 C ATOM 283 C GLY A 42 -6.774 -4.813 1.665 1.00 0.00 C ATOM 284 O GLY A 42 -6.840 -5.574 2.639 1.00 0.00 O ATOM 0 H GLY A 42 -7.728 -2.260 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.033 -3.311 2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.652 -3.980 1.044 1.00 0.00 H new ATOM 288 N ALA A 43 -5.876 -4.959 0.665 1.00 0.00 N ATOM 289 CA ALA A 43 -4.816 -5.981 0.671 1.00 0.00 C ATOM 290 C ALA A 43 -3.933 -5.832 1.919 1.00 0.00 C ATOM 291 O ALA A 43 -3.808 -6.760 2.717 1.00 0.00 O ATOM 292 CB ALA A 43 -3.961 -5.879 -0.611 1.00 0.00 C ATOM 0 H ALA A 43 -5.869 -4.369 -0.167 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.285 -6.965 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.182 -6.641 -0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.595 -6.031 -1.484 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.501 -4.892 -0.664 1.00 0.00 H new ATOM 298 N ILE A 44 -3.390 -4.623 2.100 1.00 0.00 N ATOM 299 CA ILE A 44 -2.509 -4.289 3.234 1.00 0.00 C ATOM 300 C ILE A 44 -3.293 -4.164 4.560 1.00 0.00 C ATOM 301 O ILE A 44 -2.885 -4.728 5.582 1.00 0.00 O ATOM 302 CB ILE A 44 -1.744 -2.948 2.949 1.00 0.00 C ATOM 303 CG1 ILE A 44 -0.952 -3.036 1.601 1.00 0.00 C ATOM 304 CG2 ILE A 44 -0.806 -2.582 4.128 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.294 -1.738 1.159 1.00 0.00 C ATOM 0 H ILE A 44 -3.548 -3.842 1.463 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.796 -5.107 3.341 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.481 -2.151 2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.182 -3.802 1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.633 -3.366 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.288 -1.649 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.395 -2.462 5.037 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.075 -3.377 4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.230 -1.898 0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.057 -0.971 1.024 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.417 -1.413 1.919 1.00 0.00 H new ATOM 317 N GLU A 45 -4.428 -3.452 4.495 1.00 0.00 N ATOM 318 CA GLU A 45 -5.200 -2.986 5.670 1.00 0.00 C ATOM 319 C GLU A 45 -5.735 -4.171 6.492 1.00 0.00 C ATOM 320 O GLU A 45 -5.611 -4.189 7.716 1.00 0.00 O ATOM 321 CB GLU A 45 -6.357 -2.047 5.176 1.00 0.00 C ATOM 322 CG GLU A 45 -7.061 -1.167 6.249 1.00 0.00 C ATOM 323 CD GLU A 45 -8.175 -1.887 7.035 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.270 -2.087 6.465 1.00 0.00 O ATOM 325 OE2 GLU A 45 -7.970 -2.256 8.214 1.00 0.00 O ATOM 0 H GLU A 45 -4.849 -3.175 3.608 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.546 -2.421 6.335 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.953 -1.387 4.409 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.115 -2.667 4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.312 -0.806 6.953 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.487 -0.291 5.760 1.00 0.00 H new ATOM 332 N LYS A 46 -6.304 -5.164 5.798 1.00 0.00 N ATOM 333 CA LYS A 46 -6.893 -6.358 6.442 1.00 0.00 C ATOM 334 C LYS A 46 -5.805 -7.283 7.035 1.00 0.00 C ATOM 335 O LYS A 46 -6.068 -8.012 7.998 1.00 0.00 O ATOM 336 CB LYS A 46 -7.799 -7.132 5.435 1.00 0.00 C ATOM 337 CG LYS A 46 -9.238 -6.572 5.272 1.00 0.00 C ATOM 338 CD LYS A 46 -9.290 -5.108 4.778 1.00 0.00 C ATOM 339 CE LYS A 46 -10.723 -4.584 4.630 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.508 -5.376 3.657 1.00 0.00 N ATOM 0 H LYS A 46 -6.372 -5.169 4.780 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.513 -6.017 7.271 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.313 -7.130 4.459 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.865 -8.171 5.756 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.785 -7.201 4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.754 -6.640 6.230 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.746 -4.473 5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.780 -5.035 3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.219 -4.608 5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.696 -3.542 4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.407 -4.892 3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.968 -5.475 2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.701 -6.319 4.052 1.00 0.00 H new ATOM 354 N THR A 47 -4.593 -7.248 6.451 1.00 0.00 N ATOM 355 CA THR A 47 -3.462 -8.077 6.913 1.00 0.00 C ATOM 356 C THR A 47 -2.765 -7.427 8.129 1.00 0.00 C ATOM 357 O THR A 47 -2.284 -8.127 9.029 1.00 0.00 O ATOM 358 CB THR A 47 -2.444 -8.317 5.750 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.143 -8.853 4.611 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.305 -9.288 6.143 1.00 0.00 C ATOM 0 H THR A 47 -4.370 -6.652 5.654 1.00 0.00 H new ATOM 0 HA THR A 47 -3.854 -9.044 7.227 1.00 0.00 H new ATOM 0 HB THR A 47 -1.989 -7.355 5.515 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.344 -8.130 3.980 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.629 -9.417 5.298 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.754 -8.878 6.989 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.729 -10.253 6.419 1.00 0.00 H new ATOM 368 N VAL A 48 -2.729 -6.080 8.154 1.00 0.00 N ATOM 369 CA VAL A 48 -2.125 -5.303 9.260 1.00 0.00 C ATOM 370 C VAL A 48 -3.164 -4.305 9.824 1.00 0.00 C ATOM 371 O VAL A 48 -3.348 -3.213 9.262 1.00 0.00 O ATOM 372 CB VAL A 48 -0.822 -4.532 8.815 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.180 -3.754 9.996 1.00 0.00 C ATOM 374 CG2 VAL A 48 0.200 -5.492 8.175 1.00 0.00 C ATOM 0 H VAL A 48 -3.116 -5.499 7.411 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.829 -6.012 10.034 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.122 -3.801 8.064 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.714 -3.237 9.648 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.893 -3.026 10.382 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.090 -4.453 10.788 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.088 -4.933 7.878 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.479 -6.260 8.896 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.243 -5.963 7.297 1.00 0.00 H new ATOM 384 N PRO A 49 -3.897 -4.689 10.917 1.00 0.00 N ATOM 385 CA PRO A 49 -4.820 -3.774 11.621 1.00 0.00 C ATOM 386 C PRO A 49 -4.043 -2.621 12.297 1.00 0.00 C ATOM 387 O PRO A 49 -3.304 -2.847 13.262 1.00 0.00 O ATOM 388 CB PRO A 49 -5.538 -4.686 12.662 1.00 0.00 C ATOM 389 CG PRO A 49 -5.260 -6.092 12.203 1.00 0.00 C ATOM 390 CD PRO A 49 -3.907 -6.039 11.537 1.00 0.00 C ATOM 0 HA PRO A 49 -5.529 -3.286 10.952 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.154 -4.516 13.668 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.609 -4.485 12.691 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.257 -6.786 13.044 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.026 -6.437 11.508 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.097 -6.159 12.257 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.792 -6.827 10.792 1.00 0.00 H new ATOM 398 N GLY A 50 -4.221 -1.402 11.774 1.00 0.00 N ATOM 399 CA GLY A 50 -3.508 -0.213 12.245 1.00 0.00 C ATOM 400 C GLY A 50 -2.694 0.472 11.155 1.00 0.00 C ATOM 401 O GLY A 50 -2.221 1.600 11.363 1.00 0.00 O ATOM 0 H GLY A 50 -4.868 -1.214 11.008 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.228 0.497 12.651 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.844 -0.496 13.062 1.00 0.00 H new ATOM 405 N ALA A 51 -2.514 -0.201 9.994 1.00 0.00 N ATOM 406 CA ALA A 51 -1.864 0.411 8.819 1.00 0.00 C ATOM 407 C ALA A 51 -2.859 1.358 8.124 1.00 0.00 C ATOM 408 O ALA A 51 -3.812 0.905 7.467 1.00 0.00 O ATOM 409 CB ALA A 51 -1.363 -0.676 7.847 1.00 0.00 C ATOM 0 H ALA A 51 -2.811 -1.166 9.850 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.997 0.985 9.144 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.887 -0.204 6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.641 -1.315 8.356 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.206 -1.279 7.509 1.00 0.00 H new ATOM 415 N ALA A 52 -2.635 2.672 8.287 1.00 0.00 N ATOM 416 CA ALA A 52 -3.505 3.710 7.721 1.00 0.00 C ATOM 417 C ALA A 52 -3.163 3.910 6.238 1.00 0.00 C ATOM 418 O ALA A 52 -2.209 4.609 5.904 1.00 0.00 O ATOM 419 CB ALA A 52 -3.354 5.017 8.519 1.00 0.00 C ATOM 0 H ALA A 52 -1.845 3.042 8.815 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.547 3.399 7.792 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.003 5.781 8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.633 4.843 9.558 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.318 5.354 8.473 1.00 0.00 H new ATOM 425 N VAL A 53 -3.976 3.310 5.368 1.00 0.00 N ATOM 426 CA VAL A 53 -3.702 3.213 3.922 1.00 0.00 C ATOM 427 C VAL A 53 -4.169 4.492 3.192 1.00 0.00 C ATOM 428 O VAL A 53 -5.277 4.989 3.432 1.00 0.00 O ATOM 429 CB VAL A 53 -4.404 1.932 3.318 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.713 0.630 3.799 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.921 1.895 3.665 1.00 0.00 C ATOM 0 H VAL A 53 -4.854 2.871 5.644 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.626 3.117 3.777 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.304 1.995 2.234 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.220 -0.232 3.366 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.670 0.634 3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.763 0.572 4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.371 1.001 3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.046 1.878 4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.409 2.780 3.257 1.00 0.00 H new ATOM 441 N HIS A 54 -3.303 5.040 2.319 1.00 0.00 N ATOM 442 CA HIS A 54 -3.572 6.300 1.612 1.00 0.00 C ATOM 443 C HIS A 54 -3.053 6.207 0.170 1.00 0.00 C ATOM 444 O HIS A 54 -1.850 6.317 -0.065 1.00 0.00 O ATOM 445 CB HIS A 54 -2.902 7.487 2.359 1.00 0.00 C ATOM 446 CG HIS A 54 -3.125 8.828 1.708 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.215 9.416 0.860 1.00 0.00 N ATOM 448 CD2 HIS A 54 -4.176 9.676 1.764 1.00 0.00 C ATOM 449 CE1 HIS A 54 -2.697 10.558 0.423 1.00 0.00 C ATOM 450 NE2 HIS A 54 -3.887 10.740 0.954 1.00 0.00 N ATOM 0 H HIS A 54 -2.402 4.622 2.087 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.648 6.474 1.587 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.284 7.522 3.379 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.830 7.301 2.426 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -5.078 9.539 2.342 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.200 11.233 -0.258 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -4.494 11.543 0.789 1.00 0.00 H new ATOM 459 N ALA A 55 -3.968 5.983 -0.778 1.00 0.00 N ATOM 460 CA ALA A 55 -3.643 5.950 -2.210 1.00 0.00 C ATOM 461 C ALA A 55 -3.618 7.384 -2.768 1.00 0.00 C ATOM 462 O ALA A 55 -4.548 8.165 -2.523 1.00 0.00 O ATOM 463 CB ALA A 55 -4.667 5.095 -2.965 1.00 0.00 C ATOM 0 H ALA A 55 -4.954 5.819 -0.576 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.658 5.503 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.416 5.078 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.652 4.078 -2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.662 5.520 -2.835 1.00 0.00 H new ATOM 469 N ASP A 56 -2.542 7.726 -3.486 1.00 0.00 N ATOM 470 CA ASP A 56 -2.394 9.029 -4.148 1.00 0.00 C ATOM 471 C ASP A 56 -2.605 8.824 -5.661 1.00 0.00 C ATOM 472 O ASP A 56 -1.771 8.178 -6.285 1.00 0.00 O ATOM 473 CB ASP A 56 -0.985 9.614 -3.861 1.00 0.00 C ATOM 474 CG ASP A 56 -0.870 11.110 -4.214 1.00 0.00 C ATOM 475 OD1 ASP A 56 -0.682 11.451 -5.401 1.00 0.00 O ATOM 476 OD2 ASP A 56 -0.992 11.961 -3.303 1.00 0.00 O ATOM 0 H ASP A 56 -1.745 7.104 -3.625 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.131 9.736 -3.767 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -0.749 9.476 -2.806 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.243 9.054 -4.430 1.00 0.00 H new ATOM 481 N PRO A 57 -3.751 9.299 -6.252 1.00 0.00 N ATOM 482 CA PRO A 57 -4.048 9.191 -7.714 1.00 0.00 C ATOM 483 C PRO A 57 -2.896 9.607 -8.657 1.00 0.00 C ATOM 484 O PRO A 57 -2.608 8.906 -9.633 1.00 0.00 O ATOM 485 CB PRO A 57 -5.261 10.140 -7.885 1.00 0.00 C ATOM 486 CG PRO A 57 -5.981 10.040 -6.578 1.00 0.00 C ATOM 487 CD PRO A 57 -4.897 9.909 -5.526 1.00 0.00 C ATOM 0 HA PRO A 57 -4.223 8.152 -7.994 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -4.943 11.162 -8.089 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.896 9.832 -8.716 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.596 10.923 -6.400 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.649 9.178 -6.563 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.631 10.879 -5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.222 9.281 -4.696 1.00 0.00 H new ATOM 495 N ALA A 58 -2.256 10.742 -8.343 1.00 0.00 N ATOM 496 CA ALA A 58 -1.233 11.366 -9.206 1.00 0.00 C ATOM 497 C ALA A 58 0.123 10.647 -9.114 1.00 0.00 C ATOM 498 O ALA A 58 0.794 10.448 -10.128 1.00 0.00 O ATOM 499 CB ALA A 58 -1.081 12.850 -8.840 1.00 0.00 C ATOM 0 H ALA A 58 -2.431 11.258 -7.481 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.570 11.277 -10.239 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -0.325 13.307 -9.479 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.034 13.360 -8.984 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.776 12.938 -7.797 1.00 0.00 H new ATOM 505 N SER A 59 0.515 10.265 -7.889 1.00 0.00 N ATOM 506 CA SER A 59 1.838 9.661 -7.605 1.00 0.00 C ATOM 507 C SER A 59 1.778 8.111 -7.647 1.00 0.00 C ATOM 508 O SER A 59 2.826 7.447 -7.695 1.00 0.00 O ATOM 509 CB SER A 59 2.339 10.157 -6.225 1.00 0.00 C ATOM 510 OG SER A 59 3.669 9.740 -5.957 1.00 0.00 O ATOM 0 H SER A 59 -0.073 10.364 -7.062 1.00 0.00 H new ATOM 0 HA SER A 59 2.539 9.974 -8.379 1.00 0.00 H new ATOM 0 HB2 SER A 59 2.287 11.245 -6.191 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.678 9.782 -5.444 1.00 0.00 H new ATOM 0 HG SER A 59 3.655 8.865 -5.516 1.00 0.00 H new ATOM 516 N ARG A 60 0.532 7.563 -7.633 1.00 0.00 N ATOM 517 CA ARG A 60 0.240 6.101 -7.627 1.00 0.00 C ATOM 518 C ARG A 60 0.914 5.411 -6.417 1.00 0.00 C ATOM 519 O ARG A 60 1.537 4.352 -6.539 1.00 0.00 O ATOM 520 CB ARG A 60 0.633 5.419 -8.978 1.00 0.00 C ATOM 521 CG ARG A 60 -0.252 5.760 -10.203 1.00 0.00 C ATOM 522 CD ARG A 60 -0.064 7.189 -10.734 1.00 0.00 C ATOM 523 NE ARG A 60 -0.814 7.413 -11.983 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.381 7.092 -13.218 1.00 0.00 C ATOM 525 NH1 ARG A 60 0.815 6.537 -13.394 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.147 7.333 -14.271 1.00 0.00 N ATOM 0 H ARG A 60 -0.313 8.135 -7.625 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.838 5.981 -7.522 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.662 5.693 -9.213 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.615 4.339 -8.834 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.032 5.054 -11.004 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.298 5.619 -9.932 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.393 7.903 -9.979 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.996 7.375 -10.908 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.735 7.846 -11.906 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.414 6.350 -12.590 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.133 6.298 -14.333 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.064 7.761 -14.147 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.820 7.090 -15.206 1.00 0.00 H new ATOM 540 N THR A 61 0.770 6.036 -5.238 1.00 0.00 N ATOM 541 CA THR A 61 1.504 5.647 -4.023 1.00 0.00 C ATOM 542 C THR A 61 0.552 5.303 -2.863 1.00 0.00 C ATOM 543 O THR A 61 -0.321 6.103 -2.512 1.00 0.00 O ATOM 544 CB THR A 61 2.459 6.809 -3.604 1.00 0.00 C ATOM 545 OG1 THR A 61 3.340 7.106 -4.703 1.00 0.00 O ATOM 546 CG2 THR A 61 3.302 6.467 -2.362 1.00 0.00 C ATOM 0 H THR A 61 0.140 6.827 -5.100 1.00 0.00 H new ATOM 0 HA THR A 61 2.081 4.750 -4.247 1.00 0.00 H new ATOM 0 HB THR A 61 1.839 7.669 -3.349 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.852 7.014 -5.548 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.947 7.311 -2.117 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.642 6.258 -1.520 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.915 5.590 -2.569 1.00 0.00 H new ATOM 554 N VAL A 62 0.732 4.103 -2.276 1.00 0.00 N ATOM 555 CA VAL A 62 0.001 3.670 -1.074 1.00 0.00 C ATOM 556 C VAL A 62 0.900 3.903 0.150 1.00 0.00 C ATOM 557 O VAL A 62 1.923 3.226 0.325 1.00 0.00 O ATOM 558 CB VAL A 62 -0.434 2.156 -1.149 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.305 1.753 0.073 1.00 0.00 C ATOM 560 CG2 VAL A 62 -1.173 1.866 -2.476 1.00 0.00 C ATOM 0 H VAL A 62 1.391 3.407 -2.625 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.916 4.255 -0.997 1.00 0.00 H new ATOM 0 HB VAL A 62 0.470 1.548 -1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.587 0.703 -0.011 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.736 1.903 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.204 2.369 0.098 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.465 0.816 -2.508 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.063 2.492 -2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.513 2.085 -3.315 1.00 0.00 H new ATOM 570 N VAL A 63 0.536 4.910 0.956 1.00 0.00 N ATOM 571 CA VAL A 63 1.256 5.285 2.178 1.00 0.00 C ATOM 572 C VAL A 63 0.506 4.707 3.385 1.00 0.00 C ATOM 573 O VAL A 63 -0.686 4.977 3.554 1.00 0.00 O ATOM 574 CB VAL A 63 1.381 6.849 2.312 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.215 7.247 3.553 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.972 7.471 1.024 1.00 0.00 C ATOM 0 H VAL A 63 -0.279 5.495 0.773 1.00 0.00 H new ATOM 0 HA VAL A 63 2.267 4.880 2.134 1.00 0.00 H new ATOM 0 HB VAL A 63 0.376 7.248 2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.281 8.333 3.614 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.735 6.861 4.453 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.217 6.827 3.468 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.048 8.552 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.963 7.056 0.841 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.322 7.244 0.179 1.00 0.00 H new ATOM 586 N VAL A 64 1.201 3.897 4.202 1.00 0.00 N ATOM 587 CA VAL A 64 0.613 3.209 5.362 1.00 0.00 C ATOM 588 C VAL A 64 1.195 3.770 6.683 1.00 0.00 C ATOM 589 O VAL A 64 2.374 3.578 7.007 1.00 0.00 O ATOM 590 CB VAL A 64 0.789 1.646 5.233 1.00 0.00 C ATOM 591 CG1 VAL A 64 -0.025 1.108 4.031 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.273 1.232 5.099 1.00 0.00 C ATOM 0 H VAL A 64 2.194 3.701 4.074 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.459 3.403 5.383 1.00 0.00 H new ATOM 0 HB VAL A 64 0.409 1.204 6.154 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.107 0.029 3.956 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.081 1.335 4.176 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.325 1.581 3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.342 0.148 5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.701 1.694 4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.824 1.562 5.980 1.00 0.00 H new ATOM 602 N GLY A 65 0.350 4.508 7.422 1.00 0.00 N ATOM 603 CA GLY A 65 0.753 5.157 8.664 1.00 0.00 C ATOM 604 C GLY A 65 0.578 4.267 9.885 1.00 0.00 C ATOM 605 O GLY A 65 -0.178 3.292 9.846 1.00 0.00 O ATOM 0 H GLY A 65 -0.626 4.666 7.170 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.798 5.458 8.588 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.168 6.067 8.798 1.00 0.00 H new ATOM 609 N GLY A 66 1.287 4.614 10.971 1.00 0.00 N ATOM 610 CA GLY A 66 1.163 3.921 12.260 1.00 0.00 C ATOM 611 C GLY A 66 1.907 2.595 12.334 1.00 0.00 C ATOM 612 O GLY A 66 1.809 1.888 13.341 1.00 0.00 O ATOM 0 H GLY A 66 1.960 5.381 10.979 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.533 4.576 13.048 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.107 3.743 12.463 1.00 0.00 H new ATOM 616 N VAL A 67 2.655 2.259 11.275 1.00 0.00 N ATOM 617 CA VAL A 67 3.412 0.996 11.172 1.00 0.00 C ATOM 618 C VAL A 67 4.846 1.297 10.717 1.00 0.00 C ATOM 619 O VAL A 67 5.078 2.281 10.005 1.00 0.00 O ATOM 620 CB VAL A 67 2.720 -0.024 10.181 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.361 -0.507 10.739 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.540 0.588 8.767 1.00 0.00 C ATOM 0 H VAL A 67 2.755 2.859 10.456 1.00 0.00 H new ATOM 0 HA VAL A 67 3.430 0.527 12.156 1.00 0.00 H new ATOM 0 HB VAL A 67 3.381 -0.886 10.091 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.908 -1.207 10.037 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.517 -1.003 11.697 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.699 0.348 10.877 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.062 -0.141 8.113 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.917 1.480 8.833 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.515 0.856 8.360 1.00 0.00 H new ATOM 632 N SER A 68 5.796 0.445 11.131 1.00 0.00 N ATOM 633 CA SER A 68 7.241 0.613 10.852 1.00 0.00 C ATOM 634 C SER A 68 7.774 -0.539 9.970 1.00 0.00 C ATOM 635 O SER A 68 8.913 -0.478 9.495 1.00 0.00 O ATOM 636 CB SER A 68 8.024 0.674 12.195 1.00 0.00 C ATOM 637 OG SER A 68 9.408 0.943 12.001 1.00 0.00 O ATOM 0 H SER A 68 5.586 -0.391 11.676 1.00 0.00 H new ATOM 0 HA SER A 68 7.386 1.545 10.305 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.591 1.447 12.831 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.911 -0.273 12.723 1.00 0.00 H new ATOM 0 HG SER A 68 9.666 0.690 11.090 1.00 0.00 H new ATOM 643 N ASP A 69 6.936 -1.575 9.744 1.00 0.00 N ATOM 644 CA ASP A 69 7.322 -2.799 9.008 1.00 0.00 C ATOM 645 C ASP A 69 7.259 -2.568 7.487 1.00 0.00 C ATOM 646 O ASP A 69 6.363 -3.082 6.814 1.00 0.00 O ATOM 647 CB ASP A 69 6.395 -3.981 9.415 1.00 0.00 C ATOM 648 CG ASP A 69 6.463 -4.315 10.907 1.00 0.00 C ATOM 649 OD1 ASP A 69 5.740 -3.682 11.698 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.238 -5.213 11.299 1.00 0.00 O ATOM 0 H ASP A 69 5.969 -1.585 10.068 1.00 0.00 H new ATOM 0 HA ASP A 69 8.350 -3.049 9.270 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.366 -3.735 9.151 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.669 -4.865 8.839 1.00 0.00 H new ATOM 655 N ALA A 70 8.223 -1.791 6.955 1.00 0.00 N ATOM 656 CA ALA A 70 8.281 -1.444 5.519 1.00 0.00 C ATOM 657 C ALA A 70 8.411 -2.705 4.651 1.00 0.00 C ATOM 658 O ALA A 70 7.737 -2.838 3.628 1.00 0.00 O ATOM 659 CB ALA A 70 9.431 -0.460 5.245 1.00 0.00 C ATOM 0 H ALA A 70 8.981 -1.387 7.505 1.00 0.00 H new ATOM 0 HA ALA A 70 7.345 -0.954 5.250 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.457 -0.217 4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.275 0.452 5.822 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.377 -0.916 5.536 1.00 0.00 H new ATOM 665 N ALA A 71 9.253 -3.645 5.120 1.00 0.00 N ATOM 666 CA ALA A 71 9.494 -4.926 4.440 1.00 0.00 C ATOM 667 C ALA A 71 8.208 -5.772 4.377 1.00 0.00 C ATOM 668 O ALA A 71 7.844 -6.255 3.308 1.00 0.00 O ATOM 669 CB ALA A 71 10.630 -5.695 5.140 1.00 0.00 C ATOM 0 H ALA A 71 9.785 -3.535 5.983 1.00 0.00 H new ATOM 0 HA ALA A 71 9.800 -4.719 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.799 -6.642 4.627 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.543 -5.100 5.113 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.354 -5.888 6.177 1.00 0.00 H new ATOM 675 N HIS A 72 7.512 -5.893 5.528 1.00 0.00 N ATOM 676 CA HIS A 72 6.302 -6.736 5.658 1.00 0.00 C ATOM 677 C HIS A 72 5.154 -6.215 4.780 1.00 0.00 C ATOM 678 O HIS A 72 4.500 -7.000 4.088 1.00 0.00 O ATOM 679 CB HIS A 72 5.840 -6.838 7.133 1.00 0.00 C ATOM 680 CG HIS A 72 4.619 -7.708 7.328 1.00 0.00 C ATOM 681 ND1 HIS A 72 3.380 -7.216 7.673 1.00 0.00 N ATOM 682 CD2 HIS A 72 4.456 -9.047 7.204 1.00 0.00 C ATOM 683 CE1 HIS A 72 2.521 -8.211 7.746 1.00 0.00 C ATOM 684 NE2 HIS A 72 3.146 -9.326 7.465 1.00 0.00 N ATOM 0 H HIS A 72 7.771 -5.412 6.390 1.00 0.00 H new ATOM 0 HA HIS A 72 6.572 -7.733 5.311 1.00 0.00 H new ATOM 0 HB2 HIS A 72 6.658 -7.235 7.734 1.00 0.00 H new ATOM 0 HB3 HIS A 72 5.626 -5.837 7.508 1.00 0.00 H new ATOM 0 HD2 HIS A 72 5.222 -9.763 6.946 1.00 0.00 H new ATOM 0 HE1 HIS A 72 1.474 -8.122 7.996 1.00 0.00 H new ATOM 0 HE2 HIS A 72 2.722 -10.254 7.444 1.00 0.00 H new ATOM 693 N ILE A 73 4.930 -4.887 4.813 1.00 0.00 N ATOM 694 CA ILE A 73 3.881 -4.231 4.007 1.00 0.00 C ATOM 695 C ILE A 73 4.152 -4.461 2.505 1.00 0.00 C ATOM 696 O ILE A 73 3.226 -4.752 1.734 1.00 0.00 O ATOM 697 CB ILE A 73 3.792 -2.683 4.296 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.484 -2.382 5.805 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.750 -2.004 3.369 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.150 -2.896 6.319 1.00 0.00 C ATOM 0 H ILE A 73 5.466 -4.243 5.394 1.00 0.00 H new ATOM 0 HA ILE A 73 2.927 -4.677 4.288 1.00 0.00 H new ATOM 0 HB ILE A 73 4.772 -2.258 4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.278 -2.815 6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.520 -1.303 5.956 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.708 -0.937 3.589 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.040 -2.149 2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.769 -2.448 3.538 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.040 -2.634 7.371 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.341 -2.444 5.746 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.111 -3.980 6.209 1.00 0.00 H new ATOM 712 N ALA A 74 5.445 -4.361 2.130 1.00 0.00 N ATOM 713 CA ALA A 74 5.915 -4.577 0.750 1.00 0.00 C ATOM 714 C ALA A 74 5.615 -6.007 0.262 1.00 0.00 C ATOM 715 O ALA A 74 5.294 -6.202 -0.910 1.00 0.00 O ATOM 716 CB ALA A 74 7.417 -4.269 0.639 1.00 0.00 C ATOM 0 H ALA A 74 6.194 -4.127 2.782 1.00 0.00 H new ATOM 0 HA ALA A 74 5.368 -3.891 0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.747 -4.434 -0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.597 -3.230 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.973 -4.924 1.309 1.00 0.00 H new ATOM 722 N GLU A 75 5.702 -6.988 1.188 1.00 0.00 N ATOM 723 CA GLU A 75 5.399 -8.408 0.903 1.00 0.00 C ATOM 724 C GLU A 75 3.914 -8.594 0.563 1.00 0.00 C ATOM 725 O GLU A 75 3.569 -9.332 -0.361 1.00 0.00 O ATOM 726 CB GLU A 75 5.776 -9.311 2.114 1.00 0.00 C ATOM 727 CG GLU A 75 7.265 -9.274 2.507 1.00 0.00 C ATOM 728 CD GLU A 75 8.201 -9.799 1.405 1.00 0.00 C ATOM 729 OE1 GLU A 75 8.419 -11.026 1.325 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.730 -8.989 0.614 1.00 0.00 O ATOM 0 H GLU A 75 5.984 -6.817 2.153 1.00 0.00 H new ATOM 0 HA GLU A 75 5.998 -8.705 0.042 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.180 -9.008 2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.501 -10.340 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.543 -8.249 2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.410 -9.868 3.410 1.00 0.00 H new ATOM 737 N ILE A 76 3.048 -7.891 1.314 1.00 0.00 N ATOM 738 CA ILE A 76 1.580 -7.995 1.167 1.00 0.00 C ATOM 739 C ILE A 76 1.121 -7.447 -0.198 1.00 0.00 C ATOM 740 O ILE A 76 0.372 -8.105 -0.931 1.00 0.00 O ATOM 741 CB ILE A 76 0.828 -7.199 2.296 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.381 -7.556 3.705 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.701 -7.458 2.234 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.892 -6.636 4.810 1.00 0.00 C ATOM 0 H ILE A 76 3.342 -7.236 2.039 1.00 0.00 H new ATOM 0 HA ILE A 76 1.334 -9.054 1.245 1.00 0.00 H new ATOM 0 HB ILE A 76 1.006 -6.138 2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 76 1.098 -8.580 3.947 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.470 -7.525 3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.198 -6.896 3.025 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.085 -7.138 1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -0.895 -8.522 2.368 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.321 -6.950 5.761 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.198 -5.613 4.594 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.195 -6.684 4.869 1.00 0.00 H new ATOM 756 N ILE A 77 1.593 -6.229 -0.516 1.00 0.00 N ATOM 757 CA ILE A 77 1.151 -5.474 -1.703 1.00 0.00 C ATOM 758 C ILE A 77 1.718 -6.088 -3.008 1.00 0.00 C ATOM 759 O ILE A 77 1.055 -6.052 -4.057 1.00 0.00 O ATOM 760 CB ILE A 77 1.520 -3.945 -1.558 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.933 -3.082 -2.721 1.00 0.00 C ATOM 762 CG2 ILE A 77 3.048 -3.734 -1.434 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.176 -1.585 -2.576 1.00 0.00 C ATOM 0 H ILE A 77 2.292 -5.739 0.043 1.00 0.00 H new ATOM 0 HA ILE A 77 0.065 -5.546 -1.769 1.00 0.00 H new ATOM 0 HB ILE A 77 1.057 -3.603 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.367 -3.419 -3.662 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.141 -3.259 -2.783 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.262 -2.670 -1.336 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.418 -4.261 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.542 -4.123 -2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.736 -1.061 -3.425 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.717 -1.230 -1.653 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.248 -1.392 -2.546 1.00 0.00 H new ATOM 775 N THR A 78 2.926 -6.694 -2.934 1.00 0.00 N ATOM 776 CA THR A 78 3.525 -7.409 -4.082 1.00 0.00 C ATOM 777 C THR A 78 2.809 -8.763 -4.293 1.00 0.00 C ATOM 778 O THR A 78 2.712 -9.249 -5.425 1.00 0.00 O ATOM 779 CB THR A 78 5.086 -7.585 -3.944 1.00 0.00 C ATOM 780 OG1 THR A 78 5.656 -7.915 -5.219 1.00 0.00 O ATOM 781 CG2 THR A 78 5.504 -8.658 -2.927 1.00 0.00 C ATOM 0 H THR A 78 3.503 -6.701 -2.093 1.00 0.00 H new ATOM 0 HA THR A 78 3.376 -6.794 -4.969 1.00 0.00 H new ATOM 0 HB THR A 78 5.461 -6.630 -3.577 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.626 -8.021 -5.126 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.592 -8.720 -2.889 1.00 0.00 H new ATOM 0 HG22 THR A 78 5.121 -8.394 -1.941 1.00 0.00 H new ATOM 0 HG23 THR A 78 5.096 -9.623 -3.228 1.00 0.00 H new ATOM 789 N ALA A 79 2.290 -9.345 -3.186 1.00 0.00 N ATOM 790 CA ALA A 79 1.453 -10.567 -3.219 1.00 0.00 C ATOM 791 C ALA A 79 0.038 -10.263 -3.762 1.00 0.00 C ATOM 792 O ALA A 79 -0.677 -11.174 -4.194 1.00 0.00 O ATOM 793 CB ALA A 79 1.377 -11.200 -1.817 1.00 0.00 C ATOM 0 H ALA A 79 2.440 -8.980 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 79 1.920 -11.280 -3.898 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.759 -12.097 -1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 79 2.380 -11.465 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.938 -10.487 -1.119 1.00 0.00 H new ATOM 799 N ALA A 80 -0.348 -8.971 -3.721 1.00 0.00 N ATOM 800 CA ALA A 80 -1.592 -8.468 -4.347 1.00 0.00 C ATOM 801 C ALA A 80 -1.405 -8.250 -5.868 1.00 0.00 C ATOM 802 O ALA A 80 -2.366 -7.922 -6.571 1.00 0.00 O ATOM 803 CB ALA A 80 -2.036 -7.161 -3.663 1.00 0.00 C ATOM 0 H ALA A 80 0.194 -8.245 -3.253 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.370 -9.219 -4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -2.952 -6.799 -4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.218 -7.348 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.253 -6.410 -3.769 1.00 0.00 H new ATOM 809 N GLY A 81 -0.158 -8.433 -6.353 1.00 0.00 N ATOM 810 CA GLY A 81 0.175 -8.303 -7.779 1.00 0.00 C ATOM 811 C GLY A 81 0.607 -6.889 -8.162 1.00 0.00 C ATOM 812 O GLY A 81 0.516 -6.509 -9.335 1.00 0.00 O ATOM 0 H GLY A 81 0.640 -8.674 -5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.975 -9.001 -8.025 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -0.691 -8.587 -8.377 1.00 0.00 H new ATOM 816 N TYR A 82 1.081 -6.109 -7.167 1.00 0.00 N ATOM 817 CA TYR A 82 1.481 -4.696 -7.352 1.00 0.00 C ATOM 818 C TYR A 82 2.906 -4.464 -6.816 1.00 0.00 C ATOM 819 O TYR A 82 3.136 -4.583 -5.614 1.00 0.00 O ATOM 820 CB TYR A 82 0.467 -3.766 -6.635 1.00 0.00 C ATOM 821 CG TYR A 82 -0.940 -3.810 -7.250 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.200 -3.196 -8.482 1.00 0.00 C ATOM 823 CD2 TYR A 82 -1.999 -4.472 -6.619 1.00 0.00 C ATOM 824 CE1 TYR A 82 -2.453 -3.250 -9.058 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.253 -4.529 -7.195 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.477 -3.910 -8.409 1.00 0.00 C ATOM 827 OH TYR A 82 -4.734 -3.963 -8.985 1.00 0.00 O ATOM 0 H TYR A 82 1.198 -6.442 -6.210 1.00 0.00 H new ATOM 0 HA TYR A 82 1.479 -4.463 -8.417 1.00 0.00 H new ATOM 0 HB2 TYR A 82 0.405 -4.049 -5.584 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.838 -2.742 -6.668 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -0.405 -2.671 -8.991 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -1.833 -4.947 -5.664 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -2.632 -2.778 -10.013 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.055 -5.055 -6.698 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.340 -4.465 -8.401 1.00 0.00 H new ATOM 837 N THR A 83 3.839 -4.126 -7.729 1.00 0.00 N ATOM 838 CA THR A 83 5.268 -3.920 -7.421 1.00 0.00 C ATOM 839 C THR A 83 5.479 -2.615 -6.614 1.00 0.00 C ATOM 840 O THR A 83 5.266 -1.519 -7.158 1.00 0.00 O ATOM 841 CB THR A 83 6.116 -3.865 -8.745 1.00 0.00 C ATOM 842 OG1 THR A 83 5.555 -2.904 -9.653 1.00 0.00 O ATOM 843 CG2 THR A 83 6.183 -5.233 -9.448 1.00 0.00 C ATOM 0 H THR A 83 3.617 -3.987 -8.715 1.00 0.00 H new ATOM 0 HA THR A 83 5.602 -4.763 -6.816 1.00 0.00 H new ATOM 0 HB THR A 83 7.128 -3.574 -8.463 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.176 -2.157 -9.145 1.00 0.00 H new ATOM 0 HG21 THR A 83 6.778 -5.146 -10.357 1.00 0.00 H new ATOM 0 HG22 THR A 83 6.643 -5.963 -8.781 1.00 0.00 H new ATOM 0 HG23 THR A 83 5.175 -5.560 -9.704 1.00 0.00 H new ATOM 851 N PRO A 84 5.885 -2.701 -5.306 1.00 0.00 N ATOM 852 CA PRO A 84 6.151 -1.507 -4.483 1.00 0.00 C ATOM 853 C PRO A 84 7.550 -0.916 -4.764 1.00 0.00 C ATOM 854 O PRO A 84 8.470 -1.655 -5.145 1.00 0.00 O ATOM 855 CB PRO A 84 6.042 -2.058 -3.041 1.00 0.00 C ATOM 856 CG PRO A 84 6.538 -3.472 -3.148 1.00 0.00 C ATOM 857 CD PRO A 84 6.127 -3.958 -4.533 1.00 0.00 C ATOM 0 HA PRO A 84 5.464 -0.685 -4.684 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.646 -1.476 -2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.015 -2.023 -2.678 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.620 -3.516 -3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 84 6.102 -4.098 -2.370 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.909 -4.563 -4.991 1.00 0.00 H new ATOM 0 HD3 PRO A 84 5.231 -4.577 -4.488 1.00 0.00 H new ATOM 865 N GLU A 85 7.668 0.418 -4.593 1.00 0.00 N ATOM 866 CA GLU A 85 8.937 1.166 -4.673 1.00 0.00 C ATOM 867 C GLU A 85 9.543 1.108 -6.108 1.00 0.00 C ATOM 868 O GLU A 85 9.113 1.912 -6.967 1.00 0.00 O ATOM 869 CB GLU A 85 9.918 0.680 -3.553 1.00 0.00 C ATOM 870 CG GLU A 85 9.375 0.869 -2.109 1.00 0.00 C ATOM 871 CD GLU A 85 9.311 2.341 -1.660 1.00 0.00 C ATOM 872 OE1 GLU A 85 8.409 3.084 -2.107 1.00 0.00 O ATOM 873 OE2 GLU A 85 10.181 2.770 -0.871 1.00 0.00 O ATOM 874 OXT GLU A 85 10.411 0.255 -6.376 1.00 0.00 O ATOM 0 H GLU A 85 6.866 1.016 -4.391 1.00 0.00 H new ATOM 0 HA GLU A 85 8.745 2.223 -4.486 1.00 0.00 H new ATOM 0 HB2 GLU A 85 10.139 -0.376 -3.711 1.00 0.00 H new ATOM 0 HB3 GLU A 85 10.859 1.221 -3.650 1.00 0.00 H new ATOM 0 HG2 GLU A 85 8.377 0.435 -2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 85 10.008 0.314 -1.417 1.00 0.00 H new TER 881 GLU A 85