USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=15 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 27 HIS : no HE2:sc= -0.15 X(o=1.2,f=1.1) USER MOD Set 1.2: A 59 SER OG : rot -90:sc= 0.69 USER MOD Set 1.3: A 61 THR OG1 : rot 36:sc= 0.614 USER MOD Set 2.1: A 31 MET CE :methyl -119:sc= -1.48 (180deg=-0.477) USER MOD Set 2.2: A 33 CYS SG : rot -112:sc= -3.49! USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0941 USER MOD Single : A 35 HIS : no HD1:sc= -0.0388 X(o=-0.039,f=-0.012) USER MOD Single : A 36 CYS SG : rot 117:sc= -0.954 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00244) USER MOD Single : A 47 THR OG1 : rot 92:sc= 0.83 USER MOD Single : A 54 HIS : no HE2:sc= 0.59 K(o=0.59,f=-2.3!) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.0163 X(o=-0.016,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 150:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 4.477 7.887 11.681 1.00 0.00 N ATOM 2 CA ALA A 22 5.050 6.715 10.986 1.00 0.00 C ATOM 3 C ALA A 22 4.248 6.424 9.708 1.00 0.00 C ATOM 4 O ALA A 22 3.266 5.685 9.741 1.00 0.00 O ATOM 5 CB ALA A 22 5.090 5.498 11.929 1.00 0.00 C ATOM 0 HA ALA A 22 6.078 6.932 10.694 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.514 4.643 11.402 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.706 5.731 12.798 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.078 5.257 12.255 1.00 0.00 H new ATOM 11 N GLY A 23 4.662 7.049 8.593 1.00 0.00 N ATOM 12 CA GLY A 23 3.965 6.935 7.305 1.00 0.00 C ATOM 13 C GLY A 23 4.895 6.433 6.212 1.00 0.00 C ATOM 14 O GLY A 23 5.789 7.163 5.767 1.00 0.00 O ATOM 0 H GLY A 23 5.488 7.646 8.561 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.120 6.254 7.406 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.560 7.906 7.022 1.00 0.00 H new ATOM 18 N LEU A 24 4.689 5.177 5.794 1.00 0.00 N ATOM 19 CA LEU A 24 5.543 4.479 4.820 1.00 0.00 C ATOM 20 C LEU A 24 4.985 4.655 3.395 1.00 0.00 C ATOM 21 O LEU A 24 3.923 4.117 3.075 1.00 0.00 O ATOM 22 CB LEU A 24 5.605 2.978 5.192 1.00 0.00 C ATOM 23 CG LEU A 24 6.019 2.656 6.663 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.821 1.163 6.979 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.470 3.105 6.952 1.00 0.00 C ATOM 0 H LEU A 24 3.912 4.607 6.128 1.00 0.00 H new ATOM 0 HA LEU A 24 6.547 4.903 4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.626 2.537 5.006 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.309 2.486 4.521 1.00 0.00 H new ATOM 0 HG LEU A 24 5.365 3.225 7.323 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.117 0.967 8.010 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.772 0.899 6.846 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.434 0.564 6.305 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.726 2.866 7.984 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.152 2.585 6.279 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.556 4.180 6.796 1.00 0.00 H new ATOM 37 N SER A 25 5.706 5.406 2.551 1.00 0.00 N ATOM 38 CA SER A 25 5.251 5.748 1.192 1.00 0.00 C ATOM 39 C SER A 25 5.807 4.751 0.154 1.00 0.00 C ATOM 40 O SER A 25 7.022 4.667 -0.034 1.00 0.00 O ATOM 41 CB SER A 25 5.699 7.187 0.854 1.00 0.00 C ATOM 42 OG SER A 25 5.227 8.110 1.825 1.00 0.00 O ATOM 0 H SER A 25 6.619 5.794 2.788 1.00 0.00 H new ATOM 0 HA SER A 25 4.163 5.687 1.157 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.787 7.231 0.805 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.324 7.466 -0.131 1.00 0.00 H new ATOM 0 HG SER A 25 5.525 9.013 1.590 1.00 0.00 H new ATOM 48 N PHE A 26 4.906 3.992 -0.501 1.00 0.00 N ATOM 49 CA PHE A 26 5.259 3.017 -1.563 1.00 0.00 C ATOM 50 C PHE A 26 4.817 3.552 -2.924 1.00 0.00 C ATOM 51 O PHE A 26 3.617 3.723 -3.153 1.00 0.00 O ATOM 52 CB PHE A 26 4.578 1.644 -1.295 1.00 0.00 C ATOM 53 CG PHE A 26 5.042 0.991 0.000 1.00 0.00 C ATOM 54 CD1 PHE A 26 4.481 1.355 1.226 1.00 0.00 C ATOM 55 CD2 PHE A 26 6.063 0.038 -0.002 1.00 0.00 C ATOM 56 CE1 PHE A 26 4.919 0.786 2.397 1.00 0.00 C ATOM 57 CE2 PHE A 26 6.499 -0.525 1.176 1.00 0.00 C ATOM 58 CZ PHE A 26 5.926 -0.151 2.374 1.00 0.00 C ATOM 0 H PHE A 26 3.905 4.035 -0.310 1.00 0.00 H new ATOM 0 HA PHE A 26 6.340 2.877 -1.560 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.497 1.782 -1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.786 0.973 -2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.693 2.093 1.254 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.515 -0.260 -0.937 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.472 1.075 3.337 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.290 -1.260 1.162 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.269 -0.595 3.297 1.00 0.00 H new ATOM 68 N HIS A 27 5.781 3.805 -3.827 1.00 0.00 N ATOM 69 CA HIS A 27 5.489 4.298 -5.180 1.00 0.00 C ATOM 70 C HIS A 27 5.112 3.099 -6.051 1.00 0.00 C ATOM 71 O HIS A 27 5.986 2.443 -6.625 1.00 0.00 O ATOM 72 CB HIS A 27 6.706 5.041 -5.794 1.00 0.00 C ATOM 73 CG HIS A 27 7.274 6.138 -4.941 1.00 0.00 C ATOM 74 ND1 HIS A 27 8.623 6.309 -4.750 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.670 7.126 -4.229 1.00 0.00 C ATOM 76 CE1 HIS A 27 8.829 7.341 -3.963 1.00 0.00 C ATOM 77 NE2 HIS A 27 7.663 7.857 -3.635 1.00 0.00 N ATOM 0 H HIS A 27 6.775 3.674 -3.640 1.00 0.00 H new ATOM 0 HA HIS A 27 4.668 5.013 -5.131 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.493 4.314 -5.996 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.408 5.464 -6.753 1.00 0.00 H new ATOM 0 HD1 HIS A 27 9.353 5.725 -5.157 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.607 7.301 -4.147 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.793 7.705 -3.640 1.00 0.00 H new ATOM 86 N VAL A 28 3.809 2.787 -6.089 1.00 0.00 N ATOM 87 CA VAL A 28 3.289 1.646 -6.845 1.00 0.00 C ATOM 88 C VAL A 28 3.062 2.101 -8.293 1.00 0.00 C ATOM 89 O VAL A 28 2.024 2.659 -8.627 1.00 0.00 O ATOM 90 CB VAL A 28 1.974 1.052 -6.205 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.613 -0.326 -6.824 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.091 0.955 -4.663 1.00 0.00 C ATOM 0 H VAL A 28 3.090 3.318 -5.597 1.00 0.00 H new ATOM 0 HA VAL A 28 4.016 0.834 -6.820 1.00 0.00 H new ATOM 0 HB VAL A 28 1.161 1.741 -6.435 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.703 -0.706 -6.360 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.454 -0.213 -7.896 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.429 -1.028 -6.650 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.169 0.542 -4.253 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.927 0.306 -4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.260 1.949 -4.248 1.00 0.00 H new ATOM 102 N GLU A 29 4.081 1.897 -9.132 1.00 0.00 N ATOM 103 CA GLU A 29 4.125 2.412 -10.514 1.00 0.00 C ATOM 104 C GLU A 29 3.095 1.713 -11.429 1.00 0.00 C ATOM 105 O GLU A 29 2.734 2.240 -12.484 1.00 0.00 O ATOM 106 CB GLU A 29 5.563 2.247 -11.059 1.00 0.00 C ATOM 107 CG GLU A 29 6.639 2.890 -10.156 1.00 0.00 C ATOM 108 CD GLU A 29 8.064 2.721 -10.696 1.00 0.00 C ATOM 109 OE1 GLU A 29 8.649 1.636 -10.524 1.00 0.00 O ATOM 110 OE2 GLU A 29 8.607 3.674 -11.296 1.00 0.00 O ATOM 0 H GLU A 29 4.911 1.364 -8.873 1.00 0.00 H new ATOM 0 HA GLU A 29 3.854 3.468 -10.505 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.781 1.185 -11.172 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.620 2.691 -12.053 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.423 3.953 -10.046 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.580 2.448 -9.161 1.00 0.00 H new ATOM 117 N ASP A 30 2.627 0.534 -10.998 1.00 0.00 N ATOM 118 CA ASP A 30 1.609 -0.264 -11.720 1.00 0.00 C ATOM 119 C ASP A 30 0.175 0.115 -11.298 1.00 0.00 C ATOM 120 O ASP A 30 -0.798 -0.332 -11.915 1.00 0.00 O ATOM 121 CB ASP A 30 1.858 -1.772 -11.450 1.00 0.00 C ATOM 122 CG ASP A 30 3.228 -2.233 -11.965 1.00 0.00 C ATOM 123 OD1 ASP A 30 4.232 -2.122 -11.223 1.00 0.00 O ATOM 124 OD2 ASP A 30 3.318 -2.670 -13.137 1.00 0.00 O ATOM 0 H ASP A 30 2.943 0.098 -10.132 1.00 0.00 H new ATOM 0 HA ASP A 30 1.703 -0.051 -12.785 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.791 -1.964 -10.379 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.075 -2.360 -11.929 1.00 0.00 H new ATOM 129 N MET A 31 0.061 0.951 -10.259 1.00 0.00 N ATOM 130 CA MET A 31 -1.224 1.304 -9.627 1.00 0.00 C ATOM 131 C MET A 31 -2.049 2.288 -10.476 1.00 0.00 C ATOM 132 O MET A 31 -1.556 3.349 -10.877 1.00 0.00 O ATOM 133 CB MET A 31 -0.945 1.920 -8.240 1.00 0.00 C ATOM 134 CG MET A 31 -2.150 2.437 -7.463 1.00 0.00 C ATOM 135 SD MET A 31 -1.650 3.089 -5.858 1.00 0.00 S ATOM 136 CE MET A 31 -3.217 3.613 -5.198 1.00 0.00 C ATOM 0 H MET A 31 0.864 1.408 -9.826 1.00 0.00 H new ATOM 0 HA MET A 31 -1.813 0.392 -9.534 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.444 1.169 -7.629 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.245 2.745 -8.369 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.650 3.217 -8.037 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.871 1.631 -7.324 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.193 4.687 -5.014 1.00 0.00 H new ATOM 0 HE2 MET A 31 -4.008 3.385 -5.913 1.00 0.00 H new ATOM 0 HE3 MET A 31 -3.411 3.089 -4.262 1.00 0.00 H new ATOM 146 N THR A 32 -3.300 1.905 -10.745 1.00 0.00 N ATOM 147 CA THR A 32 -4.345 2.811 -11.233 1.00 0.00 C ATOM 148 C THR A 32 -5.342 3.019 -10.075 1.00 0.00 C ATOM 149 O THR A 32 -6.222 2.190 -9.831 1.00 0.00 O ATOM 150 CB THR A 32 -5.026 2.256 -12.537 1.00 0.00 C ATOM 151 OG1 THR A 32 -6.199 3.015 -12.870 1.00 0.00 O ATOM 152 CG2 THR A 32 -5.382 0.760 -12.442 1.00 0.00 C ATOM 0 H THR A 32 -3.621 0.944 -10.629 1.00 0.00 H new ATOM 0 HA THR A 32 -3.923 3.772 -11.525 1.00 0.00 H new ATOM 0 HB THR A 32 -4.286 2.364 -13.330 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.603 2.651 -13.685 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.849 0.437 -13.373 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.475 0.180 -12.271 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.075 0.603 -11.615 1.00 0.00 H new ATOM 160 N CYS A 33 -5.154 4.148 -9.364 1.00 0.00 N ATOM 161 CA CYS A 33 -5.785 4.460 -8.063 1.00 0.00 C ATOM 162 C CYS A 33 -7.302 4.179 -8.010 1.00 0.00 C ATOM 163 O CYS A 33 -7.732 3.276 -7.294 1.00 0.00 O ATOM 164 CB CYS A 33 -5.468 5.916 -7.721 1.00 0.00 C ATOM 165 SG CYS A 33 -3.706 6.198 -7.478 1.00 0.00 S ATOM 0 H CYS A 33 -4.539 4.894 -9.689 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.365 3.787 -7.315 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.829 6.561 -8.522 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.006 6.199 -6.817 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.479 6.477 -6.229 1.00 0.00 H new ATOM 171 N GLY A 34 -8.086 4.909 -8.824 1.00 0.00 N ATOM 172 CA GLY A 34 -9.552 4.808 -8.795 1.00 0.00 C ATOM 173 C GLY A 34 -10.095 3.469 -9.305 1.00 0.00 C ATOM 174 O GLY A 34 -11.190 3.053 -8.915 1.00 0.00 O ATOM 0 H GLY A 34 -7.727 5.574 -9.509 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.896 4.962 -7.772 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.973 5.612 -9.398 1.00 0.00 H new ATOM 178 N HIS A 35 -9.317 2.789 -10.165 1.00 0.00 N ATOM 179 CA HIS A 35 -9.725 1.506 -10.793 1.00 0.00 C ATOM 180 C HIS A 35 -9.219 0.281 -9.996 1.00 0.00 C ATOM 181 O HIS A 35 -9.598 -0.852 -10.303 1.00 0.00 O ATOM 182 CB HIS A 35 -9.210 1.439 -12.259 1.00 0.00 C ATOM 183 CG HIS A 35 -9.849 2.436 -13.204 1.00 0.00 C ATOM 184 ND1 HIS A 35 -10.435 2.072 -14.398 1.00 0.00 N ATOM 185 CD2 HIS A 35 -9.988 3.786 -13.126 1.00 0.00 C ATOM 186 CE1 HIS A 35 -10.896 3.145 -15.010 1.00 0.00 C ATOM 187 NE2 HIS A 35 -10.640 4.194 -14.259 1.00 0.00 N ATOM 0 H HIS A 35 -8.390 3.106 -10.448 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.814 1.473 -10.788 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.132 1.600 -12.258 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.382 0.434 -12.644 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.647 4.419 -12.320 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.399 3.160 -15.966 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.888 5.157 -14.484 1.00 0.00 H new ATOM 196 N CYS A 36 -8.377 0.511 -8.976 1.00 0.00 N ATOM 197 CA CYS A 36 -7.743 -0.575 -8.187 1.00 0.00 C ATOM 198 C CYS A 36 -7.853 -0.299 -6.675 1.00 0.00 C ATOM 199 O CYS A 36 -7.282 -1.039 -5.873 1.00 0.00 O ATOM 200 CB CYS A 36 -6.256 -0.715 -8.619 1.00 0.00 C ATOM 201 SG CYS A 36 -5.336 -2.062 -7.832 1.00 0.00 S ATOM 0 H CYS A 36 -8.113 1.448 -8.670 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.265 -1.511 -8.383 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.222 -0.858 -9.699 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.744 0.224 -8.406 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.957 -2.915 -8.737 1.00 0.00 H new ATOM 207 N ALA A 37 -8.647 0.729 -6.301 1.00 0.00 N ATOM 208 CA ALA A 37 -8.699 1.272 -4.925 1.00 0.00 C ATOM 209 C ALA A 37 -9.049 0.205 -3.865 1.00 0.00 C ATOM 210 O ALA A 37 -8.282 -0.008 -2.929 1.00 0.00 O ATOM 211 CB ALA A 37 -9.702 2.442 -4.863 1.00 0.00 C ATOM 0 H ALA A 37 -9.273 1.208 -6.949 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.697 1.628 -4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -9.737 2.838 -3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.387 3.228 -5.549 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.693 2.088 -5.148 1.00 0.00 H new ATOM 217 N GLY A 38 -10.168 -0.507 -4.080 1.00 0.00 N ATOM 218 CA GLY A 38 -10.699 -1.457 -3.093 1.00 0.00 C ATOM 219 C GLY A 38 -9.780 -2.644 -2.812 1.00 0.00 C ATOM 220 O GLY A 38 -9.651 -3.079 -1.660 1.00 0.00 O ATOM 0 H GLY A 38 -10.723 -0.441 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.886 -0.927 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.660 -1.831 -3.445 1.00 0.00 H new ATOM 224 N VAL A 39 -9.160 -3.175 -3.878 1.00 0.00 N ATOM 225 CA VAL A 39 -8.290 -4.364 -3.795 1.00 0.00 C ATOM 226 C VAL A 39 -6.893 -4.029 -3.210 1.00 0.00 C ATOM 227 O VAL A 39 -6.382 -4.779 -2.371 1.00 0.00 O ATOM 228 CB VAL A 39 -8.170 -5.102 -5.188 1.00 0.00 C ATOM 229 CG1 VAL A 39 -7.576 -4.198 -6.288 1.00 0.00 C ATOM 230 CG2 VAL A 39 -7.377 -6.428 -5.061 1.00 0.00 C ATOM 0 H VAL A 39 -9.246 -2.795 -4.821 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.770 -5.053 -3.100 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.186 -5.346 -5.498 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.516 -4.755 -7.223 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.214 -3.325 -6.426 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.578 -3.875 -5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.314 -6.909 -6.037 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.372 -6.217 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -7.887 -7.091 -4.362 1.00 0.00 H new ATOM 240 N ILE A 40 -6.293 -2.894 -3.641 1.00 0.00 N ATOM 241 CA ILE A 40 -4.910 -2.521 -3.243 1.00 0.00 C ATOM 242 C ILE A 40 -4.870 -2.050 -1.768 1.00 0.00 C ATOM 243 O ILE A 40 -3.917 -2.353 -1.032 1.00 0.00 O ATOM 244 CB ILE A 40 -4.281 -1.433 -4.215 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.727 -1.351 -4.039 1.00 0.00 C ATOM 246 CG2 ILE A 40 -4.932 -0.031 -4.034 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.030 -0.372 -4.971 1.00 0.00 C ATOM 0 H ILE A 40 -6.742 -2.221 -4.263 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.294 -3.416 -3.331 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.497 -1.758 -5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.507 -1.070 -3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.305 -2.344 -4.196 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.468 0.677 -4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.999 -0.095 -4.246 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.786 0.309 -3.009 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.958 -0.384 -4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.214 -0.661 -6.006 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.418 0.632 -4.800 1.00 0.00 H new ATOM 259 N LYS A 41 -5.933 -1.331 -1.348 1.00 0.00 N ATOM 260 CA LYS A 41 -6.106 -0.890 0.045 1.00 0.00 C ATOM 261 C LYS A 41 -6.515 -2.078 0.913 1.00 0.00 C ATOM 262 O LYS A 41 -5.985 -2.254 2.005 1.00 0.00 O ATOM 263 CB LYS A 41 -7.186 0.214 0.148 1.00 0.00 C ATOM 264 CG LYS A 41 -6.857 1.512 -0.620 1.00 0.00 C ATOM 265 CD LYS A 41 -7.983 2.567 -0.482 1.00 0.00 C ATOM 266 CE LYS A 41 -7.704 3.841 -1.290 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.766 4.865 -1.105 1.00 0.00 N ATOM 0 H LYS A 41 -6.691 -1.043 -1.966 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.157 -0.482 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.130 -0.184 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.337 0.458 1.199 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.922 1.928 -0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.703 1.281 -1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.926 2.131 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.104 2.828 0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.743 4.258 -0.989 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.624 3.589 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.537 5.708 -1.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.680 4.478 -1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.825 5.126 -0.100 1.00 0.00 H new ATOM 281 N GLY A 42 -7.453 -2.890 0.378 1.00 0.00 N ATOM 282 CA GLY A 42 -8.007 -4.050 1.084 1.00 0.00 C ATOM 283 C GLY A 42 -6.975 -5.133 1.379 1.00 0.00 C ATOM 284 O GLY A 42 -7.087 -5.841 2.387 1.00 0.00 O ATOM 0 H GLY A 42 -7.842 -2.754 -0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.450 -3.716 2.022 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.811 -4.479 0.486 1.00 0.00 H new ATOM 288 N ALA A 43 -5.965 -5.244 0.494 1.00 0.00 N ATOM 289 CA ALA A 43 -4.858 -6.202 0.642 1.00 0.00 C ATOM 290 C ALA A 43 -4.070 -5.922 1.930 1.00 0.00 C ATOM 291 O ALA A 43 -3.941 -6.797 2.793 1.00 0.00 O ATOM 292 CB ALA A 43 -3.933 -6.132 -0.584 1.00 0.00 C ATOM 0 H ALA A 43 -5.896 -4.669 -0.345 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.273 -7.208 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.117 -6.845 -0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.500 -6.376 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.525 -5.125 -0.675 1.00 0.00 H new ATOM 298 N ILE A 44 -3.614 -4.668 2.065 1.00 0.00 N ATOM 299 CA ILE A 44 -2.785 -4.222 3.200 1.00 0.00 C ATOM 300 C ILE A 44 -3.622 -4.112 4.492 1.00 0.00 C ATOM 301 O ILE A 44 -3.222 -4.635 5.531 1.00 0.00 O ATOM 302 CB ILE A 44 -2.079 -2.852 2.872 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.268 -2.970 1.533 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.167 -2.393 4.046 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.614 -1.685 1.051 1.00 0.00 C ATOM 0 H ILE A 44 -3.809 -3.930 1.389 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.013 -4.973 3.366 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.847 -2.090 2.743 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.493 -3.725 1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.938 -3.331 0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.694 -1.445 3.790 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.769 -2.267 4.946 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.399 -3.145 4.226 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.080 -1.876 0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.380 -0.928 0.881 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.087 -1.329 1.805 1.00 0.00 H new ATOM 317 N GLU A 45 -4.802 -3.476 4.378 1.00 0.00 N ATOM 318 CA GLU A 45 -5.695 -3.171 5.523 1.00 0.00 C ATOM 319 C GLU A 45 -6.122 -4.440 6.284 1.00 0.00 C ATOM 320 O GLU A 45 -6.002 -4.509 7.502 1.00 0.00 O ATOM 321 CB GLU A 45 -6.962 -2.413 5.027 1.00 0.00 C ATOM 322 CG GLU A 45 -8.013 -2.084 6.120 1.00 0.00 C ATOM 323 CD GLU A 45 -7.542 -1.024 7.130 1.00 0.00 C ATOM 324 OE1 GLU A 45 -6.943 -1.375 8.174 1.00 0.00 O ATOM 325 OE2 GLU A 45 -7.784 0.173 6.884 1.00 0.00 O ATOM 0 H GLU A 45 -5.170 -3.154 3.483 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.130 -2.543 6.212 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.646 -1.481 4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.443 -3.012 4.253 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.927 -1.735 5.640 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.265 -2.999 6.657 1.00 0.00 H new ATOM 332 N LYS A 46 -6.622 -5.442 5.547 1.00 0.00 N ATOM 333 CA LYS A 46 -7.212 -6.655 6.157 1.00 0.00 C ATOM 334 C LYS A 46 -6.121 -7.618 6.670 1.00 0.00 C ATOM 335 O LYS A 46 -6.406 -8.452 7.534 1.00 0.00 O ATOM 336 CB LYS A 46 -8.193 -7.369 5.173 1.00 0.00 C ATOM 337 CG LYS A 46 -9.594 -6.709 5.046 1.00 0.00 C ATOM 338 CD LYS A 46 -9.552 -5.275 4.470 1.00 0.00 C ATOM 339 CE LYS A 46 -10.920 -4.582 4.474 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.919 -5.288 3.637 1.00 0.00 N ATOM 0 H LYS A 46 -6.632 -5.442 4.527 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.794 -6.336 7.022 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.733 -7.402 4.185 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.323 -8.401 5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.222 -7.330 4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.065 -6.683 6.029 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.848 -4.678 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.173 -5.312 3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.288 -4.519 5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.806 -3.560 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.820 -4.770 3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.576 -5.341 2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -12.063 -6.250 4.005 1.00 0.00 H new ATOM 354 N THR A 47 -4.879 -7.493 6.154 1.00 0.00 N ATOM 355 CA THR A 47 -3.734 -8.276 6.657 1.00 0.00 C ATOM 356 C THR A 47 -3.198 -7.651 7.959 1.00 0.00 C ATOM 357 O THR A 47 -2.955 -8.359 8.938 1.00 0.00 O ATOM 358 CB THR A 47 -2.592 -8.396 5.596 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.100 -9.018 4.402 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.394 -9.223 6.118 1.00 0.00 C ATOM 0 H THR A 47 -4.646 -6.858 5.391 1.00 0.00 H new ATOM 0 HA THR A 47 -4.089 -9.286 6.862 1.00 0.00 H new ATOM 0 HB THR A 47 -2.242 -7.386 5.384 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.417 -8.328 3.783 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.626 -9.279 5.346 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.981 -8.745 7.006 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.729 -10.229 6.370 1.00 0.00 H new ATOM 368 N VAL A 48 -3.038 -6.314 7.960 1.00 0.00 N ATOM 369 CA VAL A 48 -2.560 -5.548 9.131 1.00 0.00 C ATOM 370 C VAL A 48 -3.556 -4.399 9.458 1.00 0.00 C ATOM 371 O VAL A 48 -3.369 -3.245 9.041 1.00 0.00 O ATOM 372 CB VAL A 48 -1.070 -5.027 8.944 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.056 -6.201 8.985 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.890 -4.216 7.634 1.00 0.00 C ATOM 0 H VAL A 48 -3.237 -5.731 7.147 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.528 -6.220 9.988 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.870 -4.357 9.780 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.954 -5.814 8.854 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.128 -6.711 9.946 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.281 -6.905 8.183 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.144 -3.882 7.552 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.137 -4.846 6.779 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.551 -3.349 7.649 1.00 0.00 H new ATOM 384 N PRO A 49 -4.682 -4.726 10.192 1.00 0.00 N ATOM 385 CA PRO A 49 -5.735 -3.737 10.543 1.00 0.00 C ATOM 386 C PRO A 49 -5.179 -2.570 11.391 1.00 0.00 C ATOM 387 O PRO A 49 -4.611 -2.788 12.472 1.00 0.00 O ATOM 388 CB PRO A 49 -6.796 -4.584 11.308 1.00 0.00 C ATOM 389 CG PRO A 49 -6.051 -5.799 11.783 1.00 0.00 C ATOM 390 CD PRO A 49 -5.025 -6.083 10.714 1.00 0.00 C ATOM 0 HA PRO A 49 -6.157 -3.243 9.668 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.218 -4.027 12.145 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.626 -4.859 10.657 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.575 -5.616 12.746 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.724 -6.646 11.916 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.150 -6.589 11.122 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.428 -6.724 9.931 1.00 0.00 H new ATOM 398 N GLY A 50 -5.337 -1.341 10.867 1.00 0.00 N ATOM 399 CA GLY A 50 -4.810 -0.126 11.497 1.00 0.00 C ATOM 400 C GLY A 50 -3.835 0.629 10.597 1.00 0.00 C ATOM 401 O GLY A 50 -3.462 1.765 10.918 1.00 0.00 O ATOM 0 H GLY A 50 -5.835 -1.167 9.994 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.639 0.531 11.759 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.308 -0.392 12.427 1.00 0.00 H new ATOM 405 N ALA A 51 -3.399 -0.004 9.484 1.00 0.00 N ATOM 406 CA ALA A 51 -2.523 0.642 8.487 1.00 0.00 C ATOM 407 C ALA A 51 -3.333 1.682 7.691 1.00 0.00 C ATOM 408 O ALA A 51 -4.191 1.321 6.872 1.00 0.00 O ATOM 409 CB ALA A 51 -1.901 -0.416 7.555 1.00 0.00 C ATOM 0 H ALA A 51 -3.643 -0.968 9.255 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.706 1.154 8.996 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.258 0.075 6.825 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.311 -1.118 8.144 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.694 -0.954 7.036 1.00 0.00 H new ATOM 415 N ALA A 52 -3.066 2.974 7.966 1.00 0.00 N ATOM 416 CA ALA A 52 -3.792 4.091 7.351 1.00 0.00 C ATOM 417 C ALA A 52 -3.293 4.310 5.915 1.00 0.00 C ATOM 418 O ALA A 52 -2.259 4.942 5.707 1.00 0.00 O ATOM 419 CB ALA A 52 -3.627 5.366 8.201 1.00 0.00 C ATOM 0 H ALA A 52 -2.341 3.267 8.621 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.855 3.852 7.310 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.170 6.187 7.734 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.024 5.191 9.201 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.570 5.623 8.270 1.00 0.00 H new ATOM 425 N VAL A 53 -4.048 3.807 4.937 1.00 0.00 N ATOM 426 CA VAL A 53 -3.647 3.810 3.522 1.00 0.00 C ATOM 427 C VAL A 53 -4.030 5.155 2.869 1.00 0.00 C ATOM 428 O VAL A 53 -5.096 5.718 3.151 1.00 0.00 O ATOM 429 CB VAL A 53 -4.291 2.603 2.737 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.807 1.236 3.293 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.833 2.684 2.751 1.00 0.00 C ATOM 0 H VAL A 53 -4.961 3.383 5.101 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.565 3.689 3.474 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.957 2.678 1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.272 0.428 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.723 1.168 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -4.086 1.151 4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.247 1.838 2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.189 2.657 3.781 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.153 3.614 2.280 1.00 0.00 H new ATOM 441 N HIS A 54 -3.112 5.696 2.056 1.00 0.00 N ATOM 442 CA HIS A 54 -3.289 6.985 1.370 1.00 0.00 C ATOM 443 C HIS A 54 -2.953 6.788 -0.110 1.00 0.00 C ATOM 444 O HIS A 54 -1.780 6.685 -0.461 1.00 0.00 O ATOM 445 CB HIS A 54 -2.369 8.063 2.007 1.00 0.00 C ATOM 446 CG HIS A 54 -2.676 8.370 3.452 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.205 7.609 4.506 1.00 0.00 N ATOM 448 CD2 HIS A 54 -3.410 9.357 4.016 1.00 0.00 C ATOM 449 CE1 HIS A 54 -2.637 8.118 5.641 1.00 0.00 C ATOM 450 NE2 HIS A 54 -3.369 9.173 5.371 1.00 0.00 N ATOM 0 H HIS A 54 -2.218 5.248 1.854 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.318 7.329 1.470 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.334 7.731 1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.452 8.982 1.427 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -1.615 6.782 4.418 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -3.932 10.145 3.493 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.425 7.732 6.627 1.00 0.00 H new ATOM 459 N ALA A 55 -3.996 6.677 -0.949 1.00 0.00 N ATOM 460 CA ALA A 55 -3.858 6.446 -2.399 1.00 0.00 C ATOM 461 C ALA A 55 -3.862 7.789 -3.147 1.00 0.00 C ATOM 462 O ALA A 55 -4.835 8.548 -3.052 1.00 0.00 O ATOM 463 CB ALA A 55 -5.000 5.548 -2.894 1.00 0.00 C ATOM 0 H ALA A 55 -4.966 6.745 -0.640 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.911 5.944 -2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.893 5.381 -3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -4.963 4.592 -2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.956 6.033 -2.696 1.00 0.00 H new ATOM 469 N ASP A 56 -2.776 8.074 -3.889 1.00 0.00 N ATOM 470 CA ASP A 56 -2.613 9.340 -4.633 1.00 0.00 C ATOM 471 C ASP A 56 -2.683 9.061 -6.156 1.00 0.00 C ATOM 472 O ASP A 56 -1.746 8.494 -6.687 1.00 0.00 O ATOM 473 CB ASP A 56 -1.243 9.978 -4.262 1.00 0.00 C ATOM 474 CG ASP A 56 -1.133 11.473 -4.629 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.222 11.821 -5.825 1.00 0.00 O ATOM 476 OD2 ASP A 56 -0.965 12.311 -3.718 1.00 0.00 O ATOM 0 H ASP A 56 -1.987 7.435 -3.991 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.413 10.032 -4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.077 9.863 -3.191 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.448 9.430 -4.768 1.00 0.00 H new ATOM 481 N PRO A 57 -3.828 9.372 -6.853 1.00 0.00 N ATOM 482 CA PRO A 57 -3.959 9.307 -8.346 1.00 0.00 C ATOM 483 C PRO A 57 -2.732 9.800 -9.155 1.00 0.00 C ATOM 484 O PRO A 57 -2.306 9.139 -10.118 1.00 0.00 O ATOM 485 CB PRO A 57 -5.187 10.202 -8.601 1.00 0.00 C ATOM 486 CG PRO A 57 -6.070 9.967 -7.407 1.00 0.00 C ATOM 487 CD PRO A 57 -5.140 9.689 -6.231 1.00 0.00 C ATOM 0 HA PRO A 57 -4.049 8.274 -8.683 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -4.904 11.251 -8.687 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.691 9.931 -9.529 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.696 10.837 -7.210 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.740 9.125 -7.579 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.067 10.554 -5.571 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.503 8.857 -5.627 1.00 0.00 H new ATOM 495 N ALA A 58 -2.167 10.945 -8.749 1.00 0.00 N ATOM 496 CA ALA A 58 -1.058 11.592 -9.481 1.00 0.00 C ATOM 497 C ALA A 58 0.284 10.882 -9.217 1.00 0.00 C ATOM 498 O ALA A 58 1.034 10.582 -10.151 1.00 0.00 O ATOM 499 CB ALA A 58 -0.968 13.082 -9.106 1.00 0.00 C ATOM 0 H ALA A 58 -2.459 11.449 -7.912 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.268 11.510 -10.548 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -0.147 13.546 -9.653 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -1.903 13.579 -9.365 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.791 13.178 -8.035 1.00 0.00 H new ATOM 505 N SER A 59 0.559 10.596 -7.942 1.00 0.00 N ATOM 506 CA SER A 59 1.858 10.047 -7.493 1.00 0.00 C ATOM 507 C SER A 59 1.853 8.498 -7.467 1.00 0.00 C ATOM 508 O SER A 59 2.919 7.887 -7.294 1.00 0.00 O ATOM 509 CB SER A 59 2.194 10.627 -6.091 1.00 0.00 C ATOM 510 OG SER A 59 3.500 10.269 -5.661 1.00 0.00 O ATOM 0 H SER A 59 -0.109 10.736 -7.184 1.00 0.00 H new ATOM 0 HA SER A 59 2.628 10.343 -8.206 1.00 0.00 H new ATOM 0 HB2 SER A 59 2.108 11.713 -6.119 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.463 10.268 -5.366 1.00 0.00 H new ATOM 0 HG SER A 59 3.461 9.427 -5.161 1.00 0.00 H new ATOM 516 N ARG A 60 0.654 7.885 -7.704 1.00 0.00 N ATOM 517 CA ARG A 60 0.374 6.410 -7.605 1.00 0.00 C ATOM 518 C ARG A 60 1.063 5.765 -6.378 1.00 0.00 C ATOM 519 O ARG A 60 1.671 4.692 -6.462 1.00 0.00 O ATOM 520 CB ARG A 60 0.648 5.627 -8.946 1.00 0.00 C ATOM 521 CG ARG A 60 2.068 5.766 -9.564 1.00 0.00 C ATOM 522 CD ARG A 60 2.169 6.914 -10.582 1.00 0.00 C ATOM 523 NE ARG A 60 1.416 6.607 -11.812 1.00 0.00 N ATOM 524 CZ ARG A 60 0.422 7.344 -12.340 1.00 0.00 C ATOM 525 NH1 ARG A 60 0.023 8.475 -11.773 1.00 0.00 N ATOM 526 NH2 ARG A 60 -0.161 6.935 -13.449 1.00 0.00 N ATOM 0 H ARG A 60 -0.172 8.417 -7.978 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.700 6.320 -7.440 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.459 4.569 -8.766 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.079 5.959 -9.687 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.791 5.931 -8.766 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.339 4.830 -10.052 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.785 7.832 -10.137 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.215 7.093 -10.829 1.00 0.00 H new ATOM 0 HE ARG A 60 1.673 5.755 -12.310 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.472 8.803 -10.918 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.733 9.017 -12.192 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.143 6.070 -13.896 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.916 7.484 -13.861 1.00 0.00 H new ATOM 540 N THR A 61 0.940 6.446 -5.228 1.00 0.00 N ATOM 541 CA THR A 61 1.607 6.049 -3.977 1.00 0.00 C ATOM 542 C THR A 61 0.570 5.603 -2.938 1.00 0.00 C ATOM 543 O THR A 61 -0.465 6.254 -2.776 1.00 0.00 O ATOM 544 CB THR A 61 2.457 7.239 -3.408 1.00 0.00 C ATOM 545 OG1 THR A 61 3.423 7.651 -4.387 1.00 0.00 O ATOM 546 CG2 THR A 61 3.199 6.876 -2.102 1.00 0.00 C ATOM 0 H THR A 61 0.374 7.290 -5.139 1.00 0.00 H new ATOM 0 HA THR A 61 2.273 5.213 -4.192 1.00 0.00 H new ATOM 0 HB THR A 61 1.759 8.045 -3.181 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.035 7.570 -5.283 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.770 7.738 -1.756 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.475 6.591 -1.339 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.877 6.043 -2.288 1.00 0.00 H new ATOM 554 N VAL A 62 0.844 4.464 -2.272 1.00 0.00 N ATOM 555 CA VAL A 62 0.102 4.022 -1.081 1.00 0.00 C ATOM 556 C VAL A 62 0.969 4.308 0.157 1.00 0.00 C ATOM 557 O VAL A 62 1.983 3.632 0.380 1.00 0.00 O ATOM 558 CB VAL A 62 -0.266 2.486 -1.131 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.098 2.059 0.109 1.00 0.00 C ATOM 560 CG2 VAL A 62 -1.004 2.141 -2.442 1.00 0.00 C ATOM 0 H VAL A 62 1.589 3.825 -2.548 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.840 4.570 -1.040 1.00 0.00 H new ATOM 0 HB VAL A 62 0.666 1.921 -1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.333 0.997 0.041 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.522 2.246 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.023 2.634 0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.247 1.079 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.923 2.724 -2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.364 2.376 -3.292 1.00 0.00 H new ATOM 570 N VAL A 63 0.601 5.346 0.922 1.00 0.00 N ATOM 571 CA VAL A 63 1.273 5.684 2.186 1.00 0.00 C ATOM 572 C VAL A 63 0.496 5.022 3.335 1.00 0.00 C ATOM 573 O VAL A 63 -0.690 5.296 3.493 1.00 0.00 O ATOM 574 CB VAL A 63 1.344 7.242 2.429 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.280 7.577 3.614 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.765 7.999 1.145 1.00 0.00 C ATOM 0 H VAL A 63 -0.168 5.973 0.684 1.00 0.00 H new ATOM 0 HA VAL A 63 2.299 5.319 2.139 1.00 0.00 H new ATOM 0 HB VAL A 63 0.342 7.581 2.690 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.311 8.657 3.759 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.906 7.099 4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.284 7.211 3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.803 9.069 1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.749 7.655 0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.039 7.806 0.355 1.00 0.00 H new ATOM 586 N VAL A 64 1.152 4.139 4.105 1.00 0.00 N ATOM 587 CA VAL A 64 0.516 3.422 5.233 1.00 0.00 C ATOM 588 C VAL A 64 1.005 3.996 6.585 1.00 0.00 C ATOM 589 O VAL A 64 2.199 3.952 6.908 1.00 0.00 O ATOM 590 CB VAL A 64 0.736 1.861 5.131 1.00 0.00 C ATOM 591 CG1 VAL A 64 -0.084 1.273 3.954 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.231 1.498 4.973 1.00 0.00 C ATOM 0 H VAL A 64 2.134 3.900 3.968 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.560 3.584 5.176 1.00 0.00 H new ATOM 0 HB VAL A 64 0.386 1.422 6.065 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.079 0.197 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.144 1.471 4.114 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.235 1.737 3.021 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.337 0.415 4.907 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.623 1.958 4.066 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.788 1.865 5.835 1.00 0.00 H new ATOM 602 N GLY A 65 0.053 4.562 7.352 1.00 0.00 N ATOM 603 CA GLY A 65 0.334 5.232 8.617 1.00 0.00 C ATOM 604 C GLY A 65 0.147 4.310 9.813 1.00 0.00 C ATOM 605 O GLY A 65 -0.633 3.350 9.749 1.00 0.00 O ATOM 0 H GLY A 65 -0.936 4.562 7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.357 5.608 8.607 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -0.322 6.096 8.721 1.00 0.00 H new ATOM 609 N GLY A 66 0.884 4.596 10.899 1.00 0.00 N ATOM 610 CA GLY A 66 0.796 3.839 12.157 1.00 0.00 C ATOM 611 C GLY A 66 1.831 2.726 12.252 1.00 0.00 C ATOM 612 O GLY A 66 2.244 2.335 13.348 1.00 0.00 O ATOM 0 H GLY A 66 1.559 5.360 10.928 1.00 0.00 H new ATOM 0 HA2 GLY A 66 0.926 4.522 12.996 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.202 3.409 12.248 1.00 0.00 H new ATOM 616 N VAL A 67 2.250 2.225 11.085 1.00 0.00 N ATOM 617 CA VAL A 67 3.181 1.091 10.952 1.00 0.00 C ATOM 618 C VAL A 67 4.599 1.597 10.612 1.00 0.00 C ATOM 619 O VAL A 67 4.767 2.699 10.065 1.00 0.00 O ATOM 620 CB VAL A 67 2.660 0.084 9.853 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.321 -0.561 10.281 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.508 0.776 8.482 1.00 0.00 C ATOM 0 H VAL A 67 1.947 2.601 10.187 1.00 0.00 H new ATOM 0 HA VAL A 67 3.231 0.561 11.903 1.00 0.00 H new ATOM 0 HB VAL A 67 3.407 -0.704 9.754 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.985 -1.250 9.506 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.462 -1.106 11.215 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.572 0.217 10.424 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.148 0.055 7.748 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.795 1.596 8.565 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.474 1.167 8.163 1.00 0.00 H new ATOM 632 N SER A 68 5.619 0.793 10.958 1.00 0.00 N ATOM 633 CA SER A 68 7.049 1.142 10.761 1.00 0.00 C ATOM 634 C SER A 68 7.819 -0.063 10.186 1.00 0.00 C ATOM 635 O SER A 68 9.046 -0.149 10.297 1.00 0.00 O ATOM 636 CB SER A 68 7.656 1.606 12.110 1.00 0.00 C ATOM 637 OG SER A 68 6.948 2.719 12.645 1.00 0.00 O ATOM 0 H SER A 68 5.481 -0.123 11.385 1.00 0.00 H new ATOM 0 HA SER A 68 7.131 1.959 10.044 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.633 0.782 12.823 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.703 1.874 11.966 1.00 0.00 H new ATOM 0 HG SER A 68 7.354 2.987 13.496 1.00 0.00 H new ATOM 643 N ASP A 69 7.083 -0.961 9.527 1.00 0.00 N ATOM 644 CA ASP A 69 7.607 -2.221 8.974 1.00 0.00 C ATOM 645 C ASP A 69 7.400 -2.244 7.449 1.00 0.00 C ATOM 646 O ASP A 69 6.556 -2.975 6.918 1.00 0.00 O ATOM 647 CB ASP A 69 6.930 -3.424 9.698 1.00 0.00 C ATOM 648 CG ASP A 69 5.393 -3.300 9.771 1.00 0.00 C ATOM 649 OD1 ASP A 69 4.884 -2.551 10.636 1.00 0.00 O ATOM 650 OD2 ASP A 69 4.685 -3.930 8.963 1.00 0.00 O ATOM 0 H ASP A 69 6.085 -0.834 9.357 1.00 0.00 H new ATOM 0 HA ASP A 69 8.680 -2.301 9.149 1.00 0.00 H new ATOM 0 HB2 ASP A 69 7.190 -4.346 9.178 1.00 0.00 H new ATOM 0 HB3 ASP A 69 7.330 -3.504 10.709 1.00 0.00 H new ATOM 655 N ALA A 70 8.193 -1.409 6.754 1.00 0.00 N ATOM 656 CA ALA A 70 8.071 -1.186 5.298 1.00 0.00 C ATOM 657 C ALA A 70 8.291 -2.473 4.483 1.00 0.00 C ATOM 658 O ALA A 70 7.640 -2.670 3.451 1.00 0.00 O ATOM 659 CB ALA A 70 9.037 -0.078 4.848 1.00 0.00 C ATOM 0 H ALA A 70 8.941 -0.866 7.186 1.00 0.00 H new ATOM 0 HA ALA A 70 7.047 -0.867 5.103 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.938 0.077 3.774 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.798 0.848 5.372 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.061 -0.372 5.079 1.00 0.00 H new ATOM 665 N ALA A 71 9.198 -3.340 4.966 1.00 0.00 N ATOM 666 CA ALA A 71 9.497 -4.635 4.330 1.00 0.00 C ATOM 667 C ALA A 71 8.258 -5.546 4.347 1.00 0.00 C ATOM 668 O ALA A 71 7.917 -6.153 3.334 1.00 0.00 O ATOM 669 CB ALA A 71 10.692 -5.314 5.025 1.00 0.00 C ATOM 0 H ALA A 71 9.745 -3.163 5.809 1.00 0.00 H new ATOM 0 HA ALA A 71 9.768 -4.455 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.899 -6.269 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.570 -4.672 4.950 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.454 -5.482 6.075 1.00 0.00 H new ATOM 675 N HIS A 72 7.566 -5.576 5.505 1.00 0.00 N ATOM 676 CA HIS A 72 6.380 -6.436 5.726 1.00 0.00 C ATOM 677 C HIS A 72 5.204 -5.989 4.849 1.00 0.00 C ATOM 678 O HIS A 72 4.529 -6.825 4.245 1.00 0.00 O ATOM 679 CB HIS A 72 5.950 -6.429 7.214 1.00 0.00 C ATOM 680 CG HIS A 72 6.926 -7.074 8.168 1.00 0.00 C ATOM 681 ND1 HIS A 72 6.555 -8.050 9.067 1.00 0.00 N ATOM 682 CD2 HIS A 72 8.247 -6.863 8.380 1.00 0.00 C ATOM 683 CE1 HIS A 72 7.597 -8.400 9.786 1.00 0.00 C ATOM 684 NE2 HIS A 72 8.636 -7.695 9.392 1.00 0.00 N ATOM 0 H HIS A 72 7.812 -5.006 6.314 1.00 0.00 H new ATOM 0 HA HIS A 72 6.663 -7.451 5.448 1.00 0.00 H new ATOM 0 HB2 HIS A 72 5.791 -5.396 7.525 1.00 0.00 H new ATOM 0 HB3 HIS A 72 4.991 -6.939 7.301 1.00 0.00 H new ATOM 0 HD2 HIS A 72 8.877 -6.166 7.847 1.00 0.00 H new ATOM 0 HE1 HIS A 72 7.601 -9.143 10.570 1.00 0.00 H new ATOM 0 HE2 HIS A 72 9.578 -7.759 9.779 1.00 0.00 H new ATOM 693 N ILE A 73 4.980 -4.664 4.790 1.00 0.00 N ATOM 694 CA ILE A 73 3.901 -4.065 3.977 1.00 0.00 C ATOM 695 C ILE A 73 4.131 -4.371 2.482 1.00 0.00 C ATOM 696 O ILE A 73 3.184 -4.690 1.750 1.00 0.00 O ATOM 697 CB ILE A 73 3.796 -2.508 4.187 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.594 -2.142 5.698 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.667 -1.901 3.308 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.307 -2.658 6.327 1.00 0.00 C ATOM 0 H ILE A 73 5.538 -3.980 5.301 1.00 0.00 H new ATOM 0 HA ILE A 73 2.962 -4.510 4.307 1.00 0.00 H new ATOM 0 HB ILE A 73 4.742 -2.070 3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.438 -2.533 6.265 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.618 -1.057 5.798 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.617 -0.825 3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.879 -2.098 2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.713 -2.354 3.577 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.264 -2.351 7.372 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.451 -2.247 5.793 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.284 -3.746 6.267 1.00 0.00 H new ATOM 712 N ALA A 74 5.412 -4.285 2.063 1.00 0.00 N ATOM 713 CA ALA A 74 5.841 -4.577 0.682 1.00 0.00 C ATOM 714 C ALA A 74 5.533 -6.040 0.311 1.00 0.00 C ATOM 715 O ALA A 74 5.121 -6.323 -0.816 1.00 0.00 O ATOM 716 CB ALA A 74 7.342 -4.274 0.505 1.00 0.00 C ATOM 0 H ALA A 74 6.179 -4.010 2.677 1.00 0.00 H new ATOM 0 HA ALA A 74 5.279 -3.931 0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.640 -4.496 -0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.528 -3.221 0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.921 -4.891 1.192 1.00 0.00 H new ATOM 722 N GLU A 75 5.722 -6.948 1.294 1.00 0.00 N ATOM 723 CA GLU A 75 5.416 -8.388 1.153 1.00 0.00 C ATOM 724 C GLU A 75 3.915 -8.616 0.900 1.00 0.00 C ATOM 725 O GLU A 75 3.546 -9.473 0.097 1.00 0.00 O ATOM 726 CB GLU A 75 5.852 -9.172 2.424 1.00 0.00 C ATOM 727 CG GLU A 75 7.366 -9.192 2.691 1.00 0.00 C ATOM 728 CD GLU A 75 8.163 -9.928 1.601 1.00 0.00 C ATOM 729 OE1 GLU A 75 8.069 -11.171 1.528 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.884 -9.274 0.817 1.00 0.00 O ATOM 0 H GLU A 75 6.093 -6.701 2.211 1.00 0.00 H new ATOM 0 HA GLU A 75 5.976 -8.757 0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.352 -8.737 3.289 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.501 -10.200 2.336 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.729 -8.167 2.768 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.553 -9.669 3.653 1.00 0.00 H new ATOM 737 N ILE A 76 3.071 -7.839 1.604 1.00 0.00 N ATOM 738 CA ILE A 76 1.600 -7.971 1.535 1.00 0.00 C ATOM 739 C ILE A 76 1.082 -7.586 0.139 1.00 0.00 C ATOM 740 O ILE A 76 0.401 -8.374 -0.522 1.00 0.00 O ATOM 741 CB ILE A 76 0.894 -7.067 2.618 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.392 -7.418 4.056 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.650 -7.180 2.524 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.940 -6.447 5.137 1.00 0.00 C ATOM 0 H ILE A 76 3.387 -7.103 2.236 1.00 0.00 H new ATOM 0 HA ILE A 76 1.359 -9.015 1.735 1.00 0.00 H new ATOM 0 HB ILE A 76 1.166 -6.032 2.412 1.00 0.00 H new ATOM 0 HG12 ILE A 76 1.041 -8.417 4.314 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.481 -7.454 4.050 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.108 -6.546 3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -0.979 -6.859 1.536 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -0.950 -8.215 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.332 -6.769 6.102 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.313 -5.449 4.908 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.149 -6.427 5.176 1.00 0.00 H new ATOM 756 N ILE A 77 1.439 -6.370 -0.298 1.00 0.00 N ATOM 757 CA ILE A 77 0.915 -5.781 -1.544 1.00 0.00 C ATOM 758 C ILE A 77 1.408 -6.555 -2.794 1.00 0.00 C ATOM 759 O ILE A 77 0.652 -6.721 -3.763 1.00 0.00 O ATOM 760 CB ILE A 77 1.255 -4.242 -1.622 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.642 -3.575 -2.900 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.782 -3.990 -1.528 1.00 0.00 C ATOM 763 CD1 ILE A 77 0.899 -2.081 -3.027 1.00 0.00 C ATOM 0 H ILE A 77 2.096 -5.767 0.198 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.171 -5.875 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 77 0.792 -3.768 -0.757 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.044 -4.075 -3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.435 -3.745 -2.900 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.978 -2.919 -1.585 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.157 -4.378 -0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.286 -4.496 -2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.437 -1.709 -3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.471 -1.564 -2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 77 1.973 -1.898 -3.063 1.00 0.00 H new ATOM 775 N THR A 78 2.654 -7.080 -2.746 1.00 0.00 N ATOM 776 CA THR A 78 3.213 -7.882 -3.859 1.00 0.00 C ATOM 777 C THR A 78 2.574 -9.297 -3.885 1.00 0.00 C ATOM 778 O THR A 78 2.423 -9.897 -4.956 1.00 0.00 O ATOM 779 CB THR A 78 4.781 -7.976 -3.807 1.00 0.00 C ATOM 780 OG1 THR A 78 5.280 -8.483 -5.057 1.00 0.00 O ATOM 781 CG2 THR A 78 5.291 -8.877 -2.669 1.00 0.00 C ATOM 0 H THR A 78 3.287 -6.964 -1.955 1.00 0.00 H new ATOM 0 HA THR A 78 2.961 -7.364 -4.784 1.00 0.00 H new ATOM 0 HB THR A 78 5.148 -6.967 -3.620 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.258 -8.538 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.381 -8.902 -2.685 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.951 -8.482 -1.712 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.903 -9.887 -2.803 1.00 0.00 H new ATOM 789 N ALA A 79 2.183 -9.806 -2.689 1.00 0.00 N ATOM 790 CA ALA A 79 1.466 -11.095 -2.543 1.00 0.00 C ATOM 791 C ALA A 79 0.019 -10.976 -3.049 1.00 0.00 C ATOM 792 O ALA A 79 -0.600 -11.974 -3.430 1.00 0.00 O ATOM 793 CB ALA A 79 1.490 -11.570 -1.079 1.00 0.00 C ATOM 0 H ALA A 79 2.356 -9.334 -1.802 1.00 0.00 H new ATOM 0 HA ALA A 79 1.980 -11.838 -3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.958 -12.518 -0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 79 2.523 -11.704 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 79 1.006 -10.825 -0.447 1.00 0.00 H new ATOM 799 N ALA A 80 -0.504 -9.736 -3.037 1.00 0.00 N ATOM 800 CA ALA A 80 -1.813 -9.400 -3.621 1.00 0.00 C ATOM 801 C ALA A 80 -1.761 -9.438 -5.160 1.00 0.00 C ATOM 802 O ALA A 80 -2.796 -9.548 -5.821 1.00 0.00 O ATOM 803 CB ALA A 80 -2.266 -8.021 -3.126 1.00 0.00 C ATOM 0 H ALA A 80 -0.027 -8.937 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.538 -10.147 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.235 -7.778 -3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.350 -8.034 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.535 -7.269 -3.425 1.00 0.00 H new ATOM 809 N GLY A 81 -0.532 -9.359 -5.709 1.00 0.00 N ATOM 810 CA GLY A 81 -0.293 -9.378 -7.152 1.00 0.00 C ATOM 811 C GLY A 81 -0.024 -7.990 -7.715 1.00 0.00 C ATOM 812 O GLY A 81 -0.112 -7.786 -8.932 1.00 0.00 O ATOM 0 H GLY A 81 0.321 -9.280 -5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.557 -10.025 -7.368 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.158 -9.809 -7.655 1.00 0.00 H new ATOM 816 N TYR A 82 0.302 -7.025 -6.828 1.00 0.00 N ATOM 817 CA TYR A 82 0.612 -5.634 -7.219 1.00 0.00 C ATOM 818 C TYR A 82 2.011 -5.277 -6.714 1.00 0.00 C ATOM 819 O TYR A 82 2.208 -5.035 -5.519 1.00 0.00 O ATOM 820 CB TYR A 82 -0.460 -4.660 -6.647 1.00 0.00 C ATOM 821 CG TYR A 82 -1.893 -5.049 -7.046 1.00 0.00 C ATOM 822 CD1 TYR A 82 -2.420 -4.698 -8.296 1.00 0.00 C ATOM 823 CD2 TYR A 82 -2.698 -5.816 -6.196 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.684 -5.102 -8.676 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.963 -6.210 -6.572 1.00 0.00 C ATOM 826 CZ TYR A 82 -4.450 -5.856 -7.812 1.00 0.00 C ATOM 827 OH TYR A 82 -5.701 -6.277 -8.199 1.00 0.00 O ATOM 0 H TYR A 82 0.357 -7.189 -5.823 1.00 0.00 H new ATOM 0 HA TYR A 82 0.593 -5.541 -8.305 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.383 -4.641 -5.560 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -0.251 -3.650 -6.999 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.827 -4.101 -8.974 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.320 -6.105 -5.226 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -4.072 -4.829 -9.646 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.571 -6.794 -5.898 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.910 -7.128 -7.760 1.00 0.00 H new ATOM 837 N THR A 83 2.982 -5.265 -7.633 1.00 0.00 N ATOM 838 CA THR A 83 4.373 -4.931 -7.317 1.00 0.00 C ATOM 839 C THR A 83 4.521 -3.390 -7.234 1.00 0.00 C ATOM 840 O THR A 83 4.096 -2.682 -8.158 1.00 0.00 O ATOM 841 CB THR A 83 5.370 -5.570 -8.354 1.00 0.00 C ATOM 842 OG1 THR A 83 6.716 -5.127 -8.098 1.00 0.00 O ATOM 843 CG2 THR A 83 4.986 -5.274 -9.817 1.00 0.00 C ATOM 0 H THR A 83 2.825 -5.487 -8.616 1.00 0.00 H new ATOM 0 HA THR A 83 4.633 -5.356 -6.348 1.00 0.00 H new ATOM 0 HB THR A 83 5.308 -6.650 -8.220 1.00 0.00 H new ATOM 0 HG1 THR A 83 7.324 -5.534 -8.750 1.00 0.00 H new ATOM 0 HG21 THR A 83 5.710 -5.740 -10.485 1.00 0.00 H new ATOM 0 HG22 THR A 83 3.993 -5.675 -10.021 1.00 0.00 H new ATOM 0 HG23 THR A 83 4.982 -4.196 -9.981 1.00 0.00 H new ATOM 851 N PRO A 84 5.052 -2.841 -6.085 1.00 0.00 N ATOM 852 CA PRO A 84 5.231 -1.384 -5.909 1.00 0.00 C ATOM 853 C PRO A 84 6.239 -0.777 -6.909 1.00 0.00 C ATOM 854 O PRO A 84 5.842 -0.184 -7.919 1.00 0.00 O ATOM 855 CB PRO A 84 5.692 -1.228 -4.422 1.00 0.00 C ATOM 856 CG PRO A 84 5.328 -2.535 -3.775 1.00 0.00 C ATOM 857 CD PRO A 84 5.464 -3.582 -4.863 1.00 0.00 C ATOM 0 HA PRO A 84 4.311 -0.836 -6.113 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.763 -1.038 -4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.189 -0.391 -3.937 1.00 0.00 H new ATOM 0 HG2 PRO A 84 5.988 -2.754 -2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 84 4.312 -2.508 -3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.485 -3.955 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.824 -4.444 -4.677 1.00 0.00 H new ATOM 865 N GLU A 85 7.532 -0.992 -6.655 1.00 0.00 N ATOM 866 CA GLU A 85 8.620 -0.319 -7.383 1.00 0.00 C ATOM 867 C GLU A 85 9.750 -1.339 -7.651 1.00 0.00 C ATOM 868 O GLU A 85 10.411 -1.770 -6.679 1.00 0.00 O ATOM 869 CB GLU A 85 9.118 0.897 -6.548 1.00 0.00 C ATOM 870 CG GLU A 85 10.184 1.776 -7.232 1.00 0.00 C ATOM 871 CD GLU A 85 10.689 2.903 -6.315 1.00 0.00 C ATOM 872 OE1 GLU A 85 11.643 2.667 -5.538 1.00 0.00 O ATOM 873 OE2 GLU A 85 10.133 4.021 -6.347 1.00 0.00 O ATOM 874 OXT GLU A 85 9.963 -1.723 -8.819 1.00 0.00 O ATOM 0 H GLU A 85 7.859 -1.639 -5.937 1.00 0.00 H new ATOM 0 HA GLU A 85 8.270 0.058 -8.344 1.00 0.00 H new ATOM 0 HB2 GLU A 85 8.260 1.522 -6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.525 0.528 -5.607 1.00 0.00 H new ATOM 0 HG2 GLU A 85 11.025 1.153 -7.535 1.00 0.00 H new ATOM 0 HG3 GLU A 85 9.766 2.210 -8.140 1.00 0.00 H new TER 881 GLU A 85