USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 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 39 LYS NZ :NH3+ 170:sc= 0.114 (180deg=-0.158) USER MOD Set 1.2: A 42 THR OG1 : rot -102:sc= 1.16 USER MOD Single : A 25 MET CE :methyl -179:sc= -0.316 (180deg=-0.322) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 1.17 (180deg=0.524) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 78:sc= 0.029 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 89:sc= 0.145 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 170:sc= 0 (180deg=-0.145) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0.387 (180deg=0.387) USER MOD Single : A 61 LYS NZ :NH3+ 158:sc= 2.04 (180deg=0.347) USER MOD Single : A 65 LYS NZ :NH3+ -165:sc= -0.044 (180deg=-0.273) USER MOD Single : A 73 THR OG1 : rot -146:sc= 1.16 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 LYS NZ :NH3+ 161:sc= 0.442 (180deg=0.0677) USER MOD Single : A 91 LYS NZ :NH3+ -177:sc= 0.667 (180deg=0.659) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.145 2.406 8.292 1.00 74.12 N ATOM 2 CA ALA A 22 -0.209 2.376 6.863 1.00 74.33 C ATOM 3 C ALA A 22 -1.543 1.639 6.682 1.00 60.41 C ATOM 4 O ALA A 22 -1.783 0.626 7.338 1.00 21.10 O ATOM 5 CB ALA A 22 0.905 1.705 6.049 1.00 63.20 C ATOM 0 HA ALA A 22 -0.320 3.397 6.497 1.00 74.33 H new ATOM 0 HB1 ALA A 22 0.628 1.691 4.995 1.00 63.20 H new ATOM 0 HB2 ALA A 22 1.833 2.264 6.173 1.00 63.20 H new ATOM 0 HB3 ALA A 22 1.047 0.683 6.400 1.00 63.20 H new ATOM 13 N GLU A 23 -2.410 2.153 5.798 1.00 1.05 N ATOM 14 CA GLU A 23 -3.749 1.580 5.538 1.00 74.41 C ATOM 15 C GLU A 23 -3.730 0.754 4.241 1.00 1.52 C ATOM 16 O GLU A 23 -2.953 1.040 3.328 1.00 65.31 O ATOM 17 CB GLU A 23 -4.802 2.714 5.441 1.00 42.03 C ATOM 18 CG GLU A 23 -4.585 3.707 4.278 1.00 71.25 C ATOM 19 CD GLU A 23 -5.550 4.908 4.315 1.00 42.04 C ATOM 20 OE1 GLU A 23 -6.744 4.737 3.973 1.00 24.51 O ATOM 21 OE2 GLU A 23 -5.135 6.014 4.729 1.00 15.20 O ATOM 0 H GLU A 23 -2.206 2.981 5.238 1.00 1.05 H new ATOM 0 HA GLU A 23 -4.019 0.922 6.364 1.00 74.41 H new ATOM 0 HB2 GLU A 23 -5.789 2.265 5.336 1.00 42.03 H new ATOM 0 HB3 GLU A 23 -4.803 3.270 6.379 1.00 42.03 H new ATOM 0 HG2 GLU A 23 -3.559 4.073 4.308 1.00 71.25 H new ATOM 0 HG3 GLU A 23 -4.708 3.180 3.332 1.00 71.25 H new ATOM 28 N ILE A 24 -4.587 -0.271 4.173 1.00 71.13 N ATOM 29 CA ILE A 24 -4.750 -1.123 2.982 1.00 72.14 C ATOM 30 C ILE A 24 -5.906 -0.578 2.124 1.00 54.33 C ATOM 31 O ILE A 24 -7.058 -0.538 2.574 1.00 23.13 O ATOM 32 CB ILE A 24 -5.030 -2.622 3.407 1.00 52.43 C ATOM 33 CG1 ILE A 24 -3.811 -3.217 4.184 1.00 3.13 C ATOM 34 CG2 ILE A 24 -5.393 -3.511 2.192 1.00 22.51 C ATOM 35 CD1 ILE A 24 -2.527 -3.342 3.372 1.00 52.22 C ATOM 0 H ILE A 24 -5.194 -0.538 4.948 1.00 71.13 H new ATOM 0 HA ILE A 24 -3.830 -1.107 2.397 1.00 72.14 H new ATOM 0 HB ILE A 24 -5.894 -2.613 4.072 1.00 52.43 H new ATOM 0 HG12 ILE A 24 -3.613 -2.591 5.054 1.00 3.13 H new ATOM 0 HG13 ILE A 24 -4.084 -4.204 4.557 1.00 3.13 H new ATOM 0 HG21 ILE A 24 -5.577 -4.531 2.530 1.00 22.51 H new ATOM 0 HG22 ILE A 24 -6.290 -3.121 1.711 1.00 22.51 H new ATOM 0 HG23 ILE A 24 -4.568 -3.508 1.480 1.00 22.51 H new ATOM 0 HD11 ILE A 24 -1.741 -3.764 3.998 1.00 52.22 H new ATOM 0 HD12 ILE A 24 -2.700 -3.995 2.516 1.00 52.22 H new ATOM 0 HD13 ILE A 24 -2.221 -2.357 3.021 1.00 52.22 H new ATOM 47 N MET A 25 -5.584 -0.120 0.904 1.00 21.02 N ATOM 48 CA MET A 25 -6.572 0.341 -0.089 1.00 4.22 C ATOM 49 C MET A 25 -6.360 -0.432 -1.393 1.00 53.50 C ATOM 50 O MET A 25 -5.219 -0.665 -1.801 1.00 1.12 O ATOM 51 CB MET A 25 -6.445 1.872 -0.349 1.00 75.14 C ATOM 52 CG MET A 25 -6.630 2.761 0.894 1.00 2.04 C ATOM 53 SD MET A 25 -6.571 4.529 0.518 1.00 52.01 S ATOM 54 CE MET A 25 -8.090 4.754 -0.409 1.00 73.14 C ATOM 0 H MET A 25 -4.621 -0.058 0.574 1.00 21.02 H new ATOM 0 HA MET A 25 -7.573 0.155 0.300 1.00 4.22 H new ATOM 0 HB2 MET A 25 -5.463 2.072 -0.777 1.00 75.14 H new ATOM 0 HB3 MET A 25 -7.184 2.161 -1.097 1.00 75.14 H new ATOM 0 HG2 MET A 25 -7.586 2.527 1.361 1.00 2.04 H new ATOM 0 HG3 MET A 25 -5.853 2.524 1.621 1.00 2.04 H new ATOM 0 HE1 MET A 25 -8.175 5.795 -0.721 1.00 73.14 H new ATOM 0 HE2 MET A 25 -8.078 4.111 -1.289 1.00 73.14 H new ATOM 0 HE3 MET A 25 -8.942 4.492 0.219 1.00 73.14 H new ATOM 64 N LYS A 26 -7.460 -0.849 -2.023 1.00 54.22 N ATOM 65 CA LYS A 26 -7.440 -1.447 -3.367 1.00 43.43 C ATOM 66 C LYS A 26 -7.255 -0.334 -4.410 1.00 2.35 C ATOM 67 O LYS A 26 -7.621 0.815 -4.149 1.00 63.41 O ATOM 68 CB LYS A 26 -8.759 -2.221 -3.621 1.00 61.25 C ATOM 69 CG LYS A 26 -9.043 -3.346 -2.604 1.00 33.03 C ATOM 70 CD LYS A 26 -10.422 -4.011 -2.809 1.00 11.34 C ATOM 71 CE LYS A 26 -10.730 -5.070 -1.732 1.00 32.52 C ATOM 72 NZ LYS A 26 -12.045 -5.722 -1.939 1.00 71.52 N ATOM 0 H LYS A 26 -8.394 -0.783 -1.618 1.00 54.22 H new ATOM 0 HA LYS A 26 -6.611 -2.151 -3.446 1.00 43.43 H new ATOM 0 HB2 LYS A 26 -9.589 -1.515 -3.605 1.00 61.25 H new ATOM 0 HB3 LYS A 26 -8.726 -2.652 -4.622 1.00 61.25 H new ATOM 0 HG2 LYS A 26 -8.265 -4.105 -2.683 1.00 33.03 H new ATOM 0 HG3 LYS A 26 -8.989 -2.938 -1.595 1.00 33.03 H new ATOM 0 HD2 LYS A 26 -11.197 -3.245 -2.794 1.00 11.34 H new ATOM 0 HD3 LYS A 26 -10.454 -4.478 -3.793 1.00 11.34 H new ATOM 0 HE2 LYS A 26 -9.947 -5.828 -1.738 1.00 32.52 H new ATOM 0 HE3 LYS A 26 -10.712 -4.600 -0.749 1.00 32.52 H new ATOM 0 HZ1 LYS A 26 -12.206 -6.425 -1.190 1.00 71.52 H new ATOM 0 HZ2 LYS A 26 -12.797 -5.004 -1.907 1.00 71.52 H new ATOM 0 HZ3 LYS A 26 -12.056 -6.194 -2.865 1.00 71.52 H new ATOM 86 N LYS A 27 -6.704 -0.698 -5.580 1.00 71.01 N ATOM 87 CA LYS A 27 -6.373 0.250 -6.671 1.00 30.52 C ATOM 88 C LYS A 27 -7.603 1.100 -7.068 1.00 3.45 C ATOM 89 O LYS A 27 -7.483 2.312 -7.238 1.00 1.04 O ATOM 90 CB LYS A 27 -5.796 -0.533 -7.896 1.00 24.42 C ATOM 91 CG LYS A 27 -4.993 0.312 -8.937 1.00 35.51 C ATOM 92 CD LYS A 27 -5.859 1.137 -9.928 1.00 10.21 C ATOM 93 CE LYS A 27 -5.003 2.003 -10.866 1.00 13.35 C ATOM 94 NZ LYS A 27 -5.824 2.777 -11.818 1.00 41.05 N ATOM 0 H LYS A 27 -6.472 -1.666 -5.803 1.00 71.01 H new ATOM 0 HA LYS A 27 -5.611 0.943 -6.314 1.00 30.52 H new ATOM 0 HB2 LYS A 27 -5.146 -1.324 -7.522 1.00 24.42 H new ATOM 0 HB3 LYS A 27 -6.624 -1.018 -8.413 1.00 24.42 H new ATOM 0 HG2 LYS A 27 -4.336 0.995 -8.398 1.00 35.51 H new ATOM 0 HG3 LYS A 27 -4.353 -0.359 -9.510 1.00 35.51 H new ATOM 0 HD2 LYS A 27 -6.473 0.460 -10.521 1.00 10.21 H new ATOM 0 HD3 LYS A 27 -6.540 1.777 -9.367 1.00 10.21 H new ATOM 0 HE2 LYS A 27 -4.396 2.687 -10.273 1.00 13.35 H new ATOM 0 HE3 LYS A 27 -4.314 1.364 -11.419 1.00 13.35 H new ATOM 0 HZ1 LYS A 27 -5.296 2.909 -12.704 1.00 41.05 H new ATOM 0 HZ2 LYS A 27 -6.706 2.262 -12.014 1.00 41.05 H new ATOM 0 HZ3 LYS A 27 -6.049 3.706 -11.407 1.00 41.05 H new ATOM 108 N THR A 28 -8.776 0.449 -7.169 1.00 12.12 N ATOM 109 CA THR A 28 -10.032 1.097 -7.597 1.00 5.43 C ATOM 110 C THR A 28 -10.500 2.180 -6.583 1.00 51.32 C ATOM 111 O THR A 28 -10.885 3.290 -6.985 1.00 53.32 O ATOM 112 CB THR A 28 -11.148 0.022 -7.806 1.00 52.04 C ATOM 113 OG1 THR A 28 -10.662 -1.009 -8.688 1.00 74.12 O ATOM 114 CG2 THR A 28 -12.444 0.614 -8.393 1.00 5.50 C ATOM 0 H THR A 28 -8.881 -0.543 -6.956 1.00 12.12 H new ATOM 0 HA THR A 28 -9.840 1.601 -8.544 1.00 5.43 H new ATOM 0 HB THR A 28 -11.388 -0.385 -6.824 1.00 52.04 H new ATOM 0 HG1 THR A 28 -11.360 -1.684 -8.818 1.00 74.12 H new ATOM 0 HG21 THR A 28 -13.183 -0.178 -8.516 1.00 5.50 H new ATOM 0 HG22 THR A 28 -12.836 1.374 -7.717 1.00 5.50 H new ATOM 0 HG23 THR A 28 -12.231 1.066 -9.362 1.00 5.50 H new ATOM 122 N ASP A 29 -10.433 1.851 -5.269 1.00 63.14 N ATOM 123 CA ASP A 29 -10.797 2.797 -4.179 1.00 10.42 C ATOM 124 C ASP A 29 -9.821 3.969 -4.150 1.00 12.00 C ATOM 125 O ASP A 29 -10.212 5.140 -4.035 1.00 55.52 O ATOM 126 CB ASP A 29 -10.767 2.105 -2.790 1.00 21.12 C ATOM 127 CG ASP A 29 -11.730 0.924 -2.689 1.00 0.51 C ATOM 128 OD1 ASP A 29 -12.949 1.145 -2.610 1.00 75.51 O ATOM 129 OD2 ASP A 29 -11.274 -0.233 -2.698 1.00 73.44 O ATOM 0 H ASP A 29 -10.130 0.936 -4.936 1.00 63.14 H new ATOM 0 HA ASP A 29 -11.809 3.148 -4.382 1.00 10.42 H new ATOM 0 HB2 ASP A 29 -9.754 1.759 -2.585 1.00 21.12 H new ATOM 0 HB3 ASP A 29 -11.016 2.836 -2.021 1.00 21.12 H new ATOM 134 N PHE A 30 -8.545 3.611 -4.273 1.00 52.25 N ATOM 135 CA PHE A 30 -7.424 4.538 -4.159 1.00 63.41 C ATOM 136 C PHE A 30 -7.382 5.535 -5.327 1.00 24.13 C ATOM 137 O PHE A 30 -7.059 6.704 -5.122 1.00 45.40 O ATOM 138 CB PHE A 30 -6.103 3.739 -4.088 1.00 30.41 C ATOM 139 CG PHE A 30 -4.881 4.638 -4.034 1.00 22.43 C ATOM 140 CD1 PHE A 30 -4.532 5.278 -2.852 1.00 35.32 C ATOM 141 CD2 PHE A 30 -4.107 4.878 -5.172 1.00 4.55 C ATOM 142 CE1 PHE A 30 -3.454 6.117 -2.806 1.00 33.31 C ATOM 143 CE2 PHE A 30 -3.029 5.720 -5.118 1.00 73.30 C ATOM 144 CZ PHE A 30 -2.707 6.340 -3.934 1.00 50.45 C ATOM 0 H PHE A 30 -8.257 2.650 -4.458 1.00 52.25 H new ATOM 0 HA PHE A 30 -7.555 5.118 -3.246 1.00 63.41 H new ATOM 0 HB2 PHE A 30 -6.117 3.098 -3.207 1.00 30.41 H new ATOM 0 HB3 PHE A 30 -6.031 3.085 -4.957 1.00 30.41 H new ATOM 0 HD1 PHE A 30 -5.118 5.111 -1.960 1.00 35.32 H new ATOM 0 HD2 PHE A 30 -4.362 4.394 -6.104 1.00 4.55 H new ATOM 0 HE1 PHE A 30 -3.190 6.605 -1.879 1.00 33.31 H new ATOM 0 HE2 PHE A 30 -2.434 5.896 -6.002 1.00 73.30 H new ATOM 0 HZ PHE A 30 -1.859 7.008 -3.892 1.00 50.45 H new ATOM 154 N ASP A 31 -7.694 5.055 -6.540 1.00 0.14 N ATOM 155 CA ASP A 31 -7.550 5.840 -7.789 1.00 74.52 C ATOM 156 C ASP A 31 -8.357 7.154 -7.703 1.00 0.40 C ATOM 157 O ASP A 31 -7.863 8.229 -8.062 1.00 4.12 O ATOM 158 CB ASP A 31 -8.000 5.000 -9.011 1.00 12.44 C ATOM 159 CG ASP A 31 -7.625 5.646 -10.359 1.00 34.41 C ATOM 160 OD1 ASP A 31 -8.424 6.443 -10.902 1.00 21.42 O ATOM 161 OD2 ASP A 31 -6.520 5.363 -10.879 1.00 70.25 O ATOM 0 H ASP A 31 -8.054 4.112 -6.690 1.00 0.14 H new ATOM 0 HA ASP A 31 -6.498 6.095 -7.916 1.00 74.52 H new ATOM 0 HB2 ASP A 31 -7.547 4.010 -8.951 1.00 12.44 H new ATOM 0 HB3 ASP A 31 -9.080 4.860 -8.970 1.00 12.44 H new ATOM 166 N LYS A 32 -9.560 7.043 -7.120 1.00 35.30 N ATOM 167 CA LYS A 32 -10.503 8.167 -6.948 1.00 32.31 C ATOM 168 C LYS A 32 -9.887 9.322 -6.113 1.00 42.54 C ATOM 169 O LYS A 32 -10.279 10.477 -6.272 1.00 40.44 O ATOM 170 CB LYS A 32 -11.796 7.645 -6.269 1.00 54.14 C ATOM 171 CG LYS A 32 -12.497 6.494 -7.032 1.00 51.43 C ATOM 172 CD LYS A 32 -13.753 5.952 -6.310 1.00 4.13 C ATOM 173 CE LYS A 32 -13.455 5.409 -4.903 1.00 20.44 C ATOM 174 NZ LYS A 32 -14.647 4.815 -4.255 1.00 21.33 N ATOM 0 H LYS A 32 -9.913 6.161 -6.749 1.00 35.30 H new ATOM 0 HA LYS A 32 -10.734 8.572 -7.933 1.00 32.31 H new ATOM 0 HB2 LYS A 32 -11.551 7.303 -5.264 1.00 54.14 H new ATOM 0 HB3 LYS A 32 -12.496 8.474 -6.162 1.00 54.14 H new ATOM 0 HG2 LYS A 32 -12.781 6.846 -8.024 1.00 51.43 H new ATOM 0 HG3 LYS A 32 -11.788 5.678 -7.174 1.00 51.43 H new ATOM 0 HD2 LYS A 32 -14.494 6.748 -6.236 1.00 4.13 H new ATOM 0 HD3 LYS A 32 -14.197 5.159 -6.912 1.00 4.13 H new ATOM 0 HE2 LYS A 32 -12.669 4.657 -4.967 1.00 20.44 H new ATOM 0 HE3 LYS A 32 -13.073 6.217 -4.280 1.00 20.44 H new ATOM 0 HZ1 LYS A 32 -14.390 4.465 -3.310 1.00 21.33 H new ATOM 0 HZ2 LYS A 32 -15.390 5.537 -4.167 1.00 21.33 H new ATOM 0 HZ3 LYS A 32 -14.999 4.025 -4.833 1.00 21.33 H new ATOM 188 N VAL A 33 -8.916 8.991 -5.233 1.00 0.05 N ATOM 189 CA VAL A 33 -8.222 9.966 -4.355 1.00 44.32 C ATOM 190 C VAL A 33 -6.699 9.957 -4.600 1.00 1.22 C ATOM 191 O VAL A 33 -5.945 10.528 -3.809 1.00 1.43 O ATOM 192 CB VAL A 33 -8.524 9.672 -2.831 1.00 12.44 C ATOM 193 CG1 VAL A 33 -10.014 9.911 -2.508 1.00 11.42 C ATOM 194 CG2 VAL A 33 -8.097 8.230 -2.436 1.00 23.03 C ATOM 0 H VAL A 33 -8.588 8.033 -5.109 1.00 0.05 H new ATOM 0 HA VAL A 33 -8.605 10.956 -4.604 1.00 44.32 H new ATOM 0 HB VAL A 33 -7.931 10.368 -2.237 1.00 12.44 H new ATOM 0 HG11 VAL A 33 -10.196 9.702 -1.454 1.00 11.42 H new ATOM 0 HG12 VAL A 33 -10.271 10.949 -2.722 1.00 11.42 H new ATOM 0 HG13 VAL A 33 -10.629 9.252 -3.120 1.00 11.42 H new ATOM 0 HG21 VAL A 33 -8.318 8.061 -1.382 1.00 23.03 H new ATOM 0 HG22 VAL A 33 -8.645 7.509 -3.042 1.00 23.03 H new ATOM 0 HG23 VAL A 33 -7.027 8.108 -2.606 1.00 23.03 H new ATOM 204 N ALA A 34 -6.255 9.348 -5.723 1.00 73.13 N ATOM 205 CA ALA A 34 -4.810 9.166 -6.031 1.00 42.22 C ATOM 206 C ALA A 34 -4.044 10.509 -6.136 1.00 42.24 C ATOM 207 O ALA A 34 -2.842 10.579 -5.843 1.00 75.21 O ATOM 208 CB ALA A 34 -4.640 8.357 -7.327 1.00 73.23 C ATOM 0 H ALA A 34 -6.878 8.971 -6.437 1.00 73.13 H new ATOM 0 HA ALA A 34 -4.376 8.617 -5.195 1.00 42.22 H new ATOM 0 HB1 ALA A 34 -3.579 8.231 -7.541 1.00 73.23 H new ATOM 0 HB2 ALA A 34 -5.105 7.378 -7.209 1.00 73.23 H new ATOM 0 HB3 ALA A 34 -5.116 8.887 -8.152 1.00 73.23 H new ATOM 214 N SER A 35 -4.782 11.571 -6.517 1.00 33.15 N ATOM 215 CA SER A 35 -4.251 12.943 -6.661 1.00 51.33 C ATOM 216 C SER A 35 -3.727 13.513 -5.324 1.00 32.44 C ATOM 217 O SER A 35 -2.977 14.492 -5.315 1.00 2.34 O ATOM 218 CB SER A 35 -5.359 13.862 -7.222 1.00 41.01 C ATOM 219 OG SER A 35 -6.520 13.836 -6.400 1.00 3.04 O ATOM 0 H SER A 35 -5.776 11.500 -6.736 1.00 33.15 H new ATOM 0 HA SER A 35 -3.406 12.902 -7.348 1.00 51.33 H new ATOM 0 HB2 SER A 35 -4.985 14.883 -7.294 1.00 41.01 H new ATOM 0 HB3 SER A 35 -5.619 13.546 -8.232 1.00 41.01 H new ATOM 0 HG SER A 35 -6.371 14.391 -5.606 1.00 3.04 H new ATOM 225 N GLU A 36 -4.145 12.895 -4.203 1.00 0.21 N ATOM 226 CA GLU A 36 -3.767 13.315 -2.848 1.00 20.45 C ATOM 227 C GLU A 36 -2.518 12.573 -2.351 1.00 51.11 C ATOM 228 O GLU A 36 -2.086 12.797 -1.223 1.00 33.21 O ATOM 229 CB GLU A 36 -4.946 13.043 -1.877 1.00 30.45 C ATOM 230 CG GLU A 36 -6.278 13.694 -2.287 1.00 40.05 C ATOM 231 CD GLU A 36 -6.166 15.212 -2.515 1.00 61.12 C ATOM 232 OE1 GLU A 36 -6.028 15.960 -1.524 1.00 30.12 O ATOM 233 OE2 GLU A 36 -6.197 15.659 -3.684 1.00 2.21 O ATOM 0 H GLU A 36 -4.761 12.082 -4.217 1.00 0.21 H new ATOM 0 HA GLU A 36 -3.537 14.380 -2.878 1.00 20.45 H new ATOM 0 HB2 GLU A 36 -5.093 11.966 -1.798 1.00 30.45 H new ATOM 0 HB3 GLU A 36 -4.672 13.401 -0.885 1.00 30.45 H new ATOM 0 HG2 GLU A 36 -6.640 13.222 -3.200 1.00 40.05 H new ATOM 0 HG3 GLU A 36 -7.022 13.503 -1.513 1.00 40.05 H new ATOM 240 N TYR A 37 -1.950 11.662 -3.177 1.00 25.50 N ATOM 241 CA TYR A 37 -0.854 10.763 -2.741 1.00 11.25 C ATOM 242 C TYR A 37 0.303 10.734 -3.757 1.00 61.41 C ATOM 243 O TYR A 37 0.121 11.080 -4.923 1.00 24.00 O ATOM 244 CB TYR A 37 -1.405 9.339 -2.495 1.00 34.11 C ATOM 245 CG TYR A 37 -2.513 9.275 -1.426 1.00 55.23 C ATOM 246 CD1 TYR A 37 -2.202 9.182 -0.075 1.00 54.52 C ATOM 247 CD2 TYR A 37 -3.867 9.349 -1.772 1.00 22.43 C ATOM 248 CE1 TYR A 37 -3.189 9.146 0.888 1.00 41.21 C ATOM 249 CE2 TYR A 37 -4.856 9.310 -0.810 1.00 41.51 C ATOM 250 CZ TYR A 37 -4.513 9.213 0.519 1.00 74.34 C ATOM 251 OH TYR A 37 -5.498 9.167 1.484 1.00 20.01 O ATOM 0 H TYR A 37 -2.232 11.530 -4.148 1.00 25.50 H new ATOM 0 HA TYR A 37 -0.450 11.155 -1.808 1.00 11.25 H new ATOM 0 HB2 TYR A 37 -1.795 8.944 -3.433 1.00 34.11 H new ATOM 0 HB3 TYR A 37 -0.584 8.689 -2.193 1.00 34.11 H new ATOM 0 HD1 TYR A 37 -1.166 9.137 0.227 1.00 54.52 H new ATOM 0 HD2 TYR A 37 -4.143 9.438 -2.812 1.00 22.43 H new ATOM 0 HE1 TYR A 37 -2.923 9.065 1.932 1.00 41.21 H new ATOM 0 HE2 TYR A 37 -5.896 9.355 -1.099 1.00 41.51 H new ATOM 0 HH TYR A 37 -6.378 9.227 1.056 1.00 20.01 H new ATOM 261 N THR A 38 1.490 10.293 -3.287 1.00 51.22 N ATOM 262 CA THR A 38 2.747 10.287 -4.056 1.00 43.43 C ATOM 263 C THR A 38 3.442 8.915 -3.908 1.00 72.45 C ATOM 264 O THR A 38 3.750 8.489 -2.791 1.00 74.24 O ATOM 265 CB THR A 38 3.696 11.470 -3.611 1.00 20.41 C ATOM 266 OG1 THR A 38 4.910 11.450 -4.380 1.00 5.43 O ATOM 267 CG2 THR A 38 4.047 11.462 -2.113 1.00 1.31 C ATOM 0 H THR A 38 1.600 9.924 -2.342 1.00 51.22 H new ATOM 0 HA THR A 38 2.516 10.446 -5.109 1.00 43.43 H new ATOM 0 HB THR A 38 3.133 12.385 -3.798 1.00 20.41 H new ATOM 0 HG1 THR A 38 5.489 12.188 -4.097 1.00 5.43 H new ATOM 0 HG21 THR A 38 4.701 12.304 -1.888 1.00 1.31 H new ATOM 0 HG22 THR A 38 3.133 11.545 -1.525 1.00 1.31 H new ATOM 0 HG23 THR A 38 4.556 10.531 -1.864 1.00 1.31 H new ATOM 275 N LYS A 39 3.660 8.210 -5.042 1.00 51.41 N ATOM 276 CA LYS A 39 4.245 6.852 -5.049 1.00 53.42 C ATOM 277 C LYS A 39 5.734 6.912 -4.702 1.00 42.44 C ATOM 278 O LYS A 39 6.527 7.464 -5.469 1.00 70.41 O ATOM 279 CB LYS A 39 4.052 6.186 -6.432 1.00 34.11 C ATOM 280 CG LYS A 39 4.508 4.708 -6.503 1.00 1.11 C ATOM 281 CD LYS A 39 4.373 4.125 -7.925 1.00 45.24 C ATOM 282 CE LYS A 39 4.862 2.671 -8.018 1.00 70.23 C ATOM 283 NZ LYS A 39 6.290 2.527 -7.644 1.00 71.30 N ATOM 0 H LYS A 39 3.436 8.565 -5.972 1.00 51.41 H new ATOM 0 HA LYS A 39 3.731 6.254 -4.297 1.00 53.42 H new ATOM 0 HB2 LYS A 39 2.998 6.241 -6.704 1.00 34.11 H new ATOM 0 HB3 LYS A 39 4.604 6.759 -7.177 1.00 34.11 H new ATOM 0 HG2 LYS A 39 5.546 4.634 -6.179 1.00 1.11 H new ATOM 0 HG3 LYS A 39 3.914 4.112 -5.810 1.00 1.11 H new ATOM 0 HD2 LYS A 39 3.329 4.174 -8.236 1.00 45.24 H new ATOM 0 HD3 LYS A 39 4.942 4.741 -8.621 1.00 45.24 H new ATOM 0 HE2 LYS A 39 4.254 2.044 -7.366 1.00 70.23 H new ATOM 0 HE3 LYS A 39 4.718 2.307 -9.035 1.00 70.23 H new ATOM 0 HZ1 LYS A 39 6.526 1.518 -7.558 1.00 71.30 H new ATOM 0 HZ2 LYS A 39 6.886 2.961 -8.377 1.00 71.30 H new ATOM 0 HZ3 LYS A 39 6.460 3.001 -6.734 1.00 71.30 H new ATOM 297 N ILE A 40 6.097 6.350 -3.543 1.00 71.34 N ATOM 298 CA ILE A 40 7.488 6.348 -3.050 1.00 14.45 C ATOM 299 C ILE A 40 8.190 5.001 -3.330 1.00 21.05 C ATOM 300 O ILE A 40 9.391 4.858 -3.071 1.00 15.44 O ATOM 301 CB ILE A 40 7.547 6.692 -1.514 1.00 12.13 C ATOM 302 CG1 ILE A 40 6.828 5.603 -0.650 1.00 2.10 C ATOM 303 CG2 ILE A 40 6.931 8.091 -1.248 1.00 55.12 C ATOM 304 CD1 ILE A 40 6.976 5.782 0.850 1.00 54.32 C ATOM 0 H ILE A 40 5.439 5.883 -2.918 1.00 71.34 H new ATOM 0 HA ILE A 40 8.024 7.124 -3.597 1.00 14.45 H new ATOM 0 HB ILE A 40 8.596 6.707 -1.219 1.00 12.13 H new ATOM 0 HG12 ILE A 40 5.767 5.604 -0.899 1.00 2.10 H new ATOM 0 HG13 ILE A 40 7.219 4.624 -0.925 1.00 2.10 H new ATOM 0 HG21 ILE A 40 6.980 8.313 -0.182 1.00 55.12 H new ATOM 0 HG22 ILE A 40 7.489 8.846 -1.802 1.00 55.12 H new ATOM 0 HG23 ILE A 40 5.891 8.098 -1.573 1.00 55.12 H new ATOM 0 HD11 ILE A 40 6.445 4.982 1.366 1.00 54.32 H new ATOM 0 HD12 ILE A 40 8.032 5.749 1.118 1.00 54.32 H new ATOM 0 HD13 ILE A 40 6.557 6.744 1.145 1.00 54.32 H new ATOM 316 N GLY A 41 7.430 4.019 -3.857 1.00 62.42 N ATOM 317 CA GLY A 41 7.968 2.693 -4.162 1.00 24.03 C ATOM 318 C GLY A 41 6.879 1.651 -4.349 1.00 61.14 C ATOM 319 O GLY A 41 5.682 1.980 -4.405 1.00 44.22 O ATOM 0 H GLY A 41 6.440 4.128 -4.078 1.00 62.42 H new ATOM 0 HA2 GLY A 41 8.572 2.749 -5.068 1.00 24.03 H new ATOM 0 HA3 GLY A 41 8.631 2.380 -3.356 1.00 24.03 H new ATOM 323 N THR A 42 7.308 0.395 -4.490 1.00 32.41 N ATOM 324 CA THR A 42 6.413 -0.775 -4.500 1.00 44.43 C ATOM 325 C THR A 42 7.014 -1.859 -3.593 1.00 65.24 C ATOM 326 O THR A 42 8.202 -2.177 -3.711 1.00 4.14 O ATOM 327 CB THR A 42 6.246 -1.337 -5.953 1.00 20.13 C ATOM 328 OG1 THR A 42 5.916 -0.261 -6.843 1.00 35.22 O ATOM 329 CG2 THR A 42 5.149 -2.437 -6.040 1.00 45.13 C ATOM 0 H THR A 42 8.293 0.154 -4.602 1.00 32.41 H new ATOM 0 HA THR A 42 5.430 -0.477 -4.136 1.00 44.43 H new ATOM 0 HB THR A 42 7.192 -1.796 -6.240 1.00 20.13 H new ATOM 0 HG1 THR A 42 4.957 -0.284 -7.043 1.00 35.22 H new ATOM 0 HG21 THR A 42 5.072 -2.794 -7.067 1.00 45.13 H new ATOM 0 HG22 THR A 42 5.414 -3.268 -5.386 1.00 45.13 H new ATOM 0 HG23 THR A 42 4.191 -2.021 -5.728 1.00 45.13 H new ATOM 337 N ILE A 43 6.192 -2.435 -2.702 1.00 51.24 N ATOM 338 CA ILE A 43 6.601 -3.564 -1.844 1.00 42.42 C ATOM 339 C ILE A 43 5.788 -4.817 -2.202 1.00 43.11 C ATOM 340 O ILE A 43 4.885 -4.777 -3.049 1.00 51.53 O ATOM 341 CB ILE A 43 6.461 -3.240 -0.304 1.00 2.13 C ATOM 342 CG1 ILE A 43 4.975 -2.959 0.087 1.00 54.40 C ATOM 343 CG2 ILE A 43 7.385 -2.059 0.101 1.00 3.13 C ATOM 344 CD1 ILE A 43 4.743 -2.760 1.575 1.00 54.30 C ATOM 0 H ILE A 43 5.228 -2.135 -2.554 1.00 51.24 H new ATOM 0 HA ILE A 43 7.659 -3.746 -2.033 1.00 42.42 H new ATOM 0 HB ILE A 43 6.782 -4.121 0.252 1.00 2.13 H new ATOM 0 HG12 ILE A 43 4.635 -2.069 -0.443 1.00 54.40 H new ATOM 0 HG13 ILE A 43 4.359 -3.790 -0.256 1.00 54.40 H new ATOM 0 HG21 ILE A 43 7.270 -1.856 1.166 1.00 3.13 H new ATOM 0 HG22 ILE A 43 8.422 -2.320 -0.109 1.00 3.13 H new ATOM 0 HG23 ILE A 43 7.112 -1.171 -0.469 1.00 3.13 H new ATOM 0 HD11 ILE A 43 3.685 -2.570 1.756 1.00 54.30 H new ATOM 0 HD12 ILE A 43 5.048 -3.657 2.114 1.00 54.30 H new ATOM 0 HD13 ILE A 43 5.329 -1.910 1.924 1.00 54.30 H new ATOM 356 N SER A 44 6.154 -5.926 -1.571 1.00 23.02 N ATOM 357 CA SER A 44 5.507 -7.222 -1.753 1.00 23.03 C ATOM 358 C SER A 44 5.623 -8.031 -0.465 1.00 13.30 C ATOM 359 O SER A 44 6.376 -7.665 0.439 1.00 2.20 O ATOM 360 CB SER A 44 6.150 -7.969 -2.949 1.00 11.34 C ATOM 361 OG SER A 44 7.557 -8.058 -2.815 1.00 35.12 O ATOM 0 H SER A 44 6.925 -5.951 -0.904 1.00 23.02 H new ATOM 0 HA SER A 44 4.450 -7.081 -1.976 1.00 23.03 H new ATOM 0 HB2 SER A 44 5.727 -8.971 -3.022 1.00 11.34 H new ATOM 0 HB3 SER A 44 5.905 -7.451 -3.876 1.00 11.34 H new ATOM 0 HG SER A 44 7.929 -8.536 -3.585 1.00 35.12 H new ATOM 367 N THR A 45 4.843 -9.100 -0.377 1.00 74.41 N ATOM 368 CA THR A 45 4.915 -10.063 0.721 1.00 74.52 C ATOM 369 C THR A 45 5.902 -11.176 0.348 1.00 42.12 C ATOM 370 O THR A 45 6.058 -11.499 -0.845 1.00 72.25 O ATOM 371 CB THR A 45 3.501 -10.653 1.010 1.00 13.22 C ATOM 372 OG1 THR A 45 2.959 -11.230 -0.177 1.00 70.41 O ATOM 373 CG2 THR A 45 2.538 -9.578 1.526 1.00 13.41 C ATOM 0 H THR A 45 4.133 -9.328 -1.073 1.00 74.41 H new ATOM 0 HA THR A 45 5.264 -9.565 1.625 1.00 74.52 H new ATOM 0 HB THR A 45 3.615 -11.416 1.779 1.00 13.22 H new ATOM 0 HG1 THR A 45 3.237 -12.167 -0.242 1.00 70.41 H new ATOM 0 HG21 THR A 45 1.562 -10.025 1.717 1.00 13.41 H new ATOM 0 HG22 THR A 45 2.929 -9.152 2.450 1.00 13.41 H new ATOM 0 HG23 THR A 45 2.437 -8.791 0.779 1.00 13.41 H new ATOM 381 N THR A 46 6.574 -11.749 1.359 1.00 33.44 N ATOM 382 CA THR A 46 7.572 -12.810 1.148 1.00 60.33 C ATOM 383 C THR A 46 6.851 -14.154 0.907 1.00 42.04 C ATOM 384 O THR A 46 6.605 -14.932 1.832 1.00 32.22 O ATOM 385 CB THR A 46 8.581 -12.910 2.348 1.00 33.30 C ATOM 386 OG1 THR A 46 9.176 -11.626 2.579 1.00 71.03 O ATOM 387 CG2 THR A 46 9.710 -13.933 2.093 1.00 44.51 C ATOM 0 H THR A 46 6.443 -11.493 2.338 1.00 33.44 H new ATOM 0 HA THR A 46 8.162 -12.560 0.266 1.00 60.33 H new ATOM 0 HB THR A 46 8.012 -13.245 3.215 1.00 33.30 H new ATOM 0 HG1 THR A 46 9.804 -11.687 3.329 1.00 71.03 H new ATOM 0 HG21 THR A 46 10.377 -13.961 2.954 1.00 44.51 H new ATOM 0 HG22 THR A 46 9.277 -14.921 1.937 1.00 44.51 H new ATOM 0 HG23 THR A 46 10.273 -13.640 1.207 1.00 44.51 H new ATOM 395 N GLY A 47 6.445 -14.362 -0.356 1.00 55.41 N ATOM 396 CA GLY A 47 5.748 -15.578 -0.796 1.00 51.41 C ATOM 397 C GLY A 47 4.248 -15.357 -0.861 1.00 72.44 C ATOM 398 O GLY A 47 3.776 -14.267 -0.513 1.00 5.24 O ATOM 0 H GLY A 47 6.593 -13.685 -1.105 1.00 55.41 H new ATOM 0 HA2 GLY A 47 6.117 -15.877 -1.777 1.00 51.41 H new ATOM 0 HA3 GLY A 47 5.969 -16.395 -0.110 1.00 51.41 H new ATOM 402 N GLU A 48 3.495 -16.380 -1.311 1.00 40.43 N ATOM 403 CA GLU A 48 2.020 -16.339 -1.346 1.00 35.41 C ATOM 404 C GLU A 48 1.465 -16.404 0.082 1.00 14.33 C ATOM 405 O GLU A 48 1.193 -17.489 0.611 1.00 45.21 O ATOM 406 CB GLU A 48 1.452 -17.504 -2.201 1.00 45.42 C ATOM 407 CG GLU A 48 1.944 -17.544 -3.659 1.00 1.52 C ATOM 408 CD GLU A 48 1.196 -18.579 -4.511 1.00 54.30 C ATOM 409 OE1 GLU A 48 1.591 -19.770 -4.506 1.00 10.10 O ATOM 410 OE2 GLU A 48 0.202 -18.214 -5.186 1.00 1.53 O ATOM 0 H GLU A 48 3.890 -17.254 -1.659 1.00 40.43 H new ATOM 0 HA GLU A 48 1.710 -15.402 -1.808 1.00 35.41 H new ATOM 0 HB2 GLU A 48 1.712 -18.447 -1.720 1.00 45.42 H new ATOM 0 HB3 GLU A 48 0.364 -17.436 -2.203 1.00 45.42 H new ATOM 0 HG2 GLU A 48 1.823 -16.557 -4.106 1.00 1.52 H new ATOM 0 HG3 GLU A 48 3.010 -17.772 -3.672 1.00 1.52 H new ATOM 417 N MET A 49 1.371 -15.232 0.719 1.00 73.23 N ATOM 418 CA MET A 49 0.947 -15.098 2.116 1.00 61.13 C ATOM 419 C MET A 49 -0.573 -14.896 2.177 1.00 43.34 C ATOM 420 O MET A 49 -1.143 -14.161 1.359 1.00 10.21 O ATOM 421 CB MET A 49 1.733 -13.933 2.789 1.00 42.34 C ATOM 422 CG MET A 49 3.262 -14.150 2.785 1.00 75.25 C ATOM 423 SD MET A 49 4.216 -12.769 3.460 1.00 71.22 S ATOM 424 CE MET A 49 3.674 -12.746 5.160 1.00 10.51 C ATOM 0 H MET A 49 1.590 -14.341 0.274 1.00 73.23 H new ATOM 0 HA MET A 49 1.174 -16.008 2.672 1.00 61.13 H new ATOM 0 HB2 MET A 49 1.503 -13.002 2.272 1.00 42.34 H new ATOM 0 HB3 MET A 49 1.391 -13.819 3.818 1.00 42.34 H new ATOM 0 HG2 MET A 49 3.491 -15.048 3.359 1.00 75.25 H new ATOM 0 HG3 MET A 49 3.588 -14.334 1.761 1.00 75.25 H new ATOM 0 HE1 MET A 49 4.305 -12.067 5.734 1.00 10.51 H new ATOM 0 HE2 MET A 49 2.639 -12.407 5.207 1.00 10.51 H new ATOM 0 HE3 MET A 49 3.747 -13.750 5.579 1.00 10.51 H new ATOM 434 N SER A 50 -1.210 -15.600 3.129 1.00 64.45 N ATOM 435 CA SER A 50 -2.672 -15.589 3.343 1.00 1.21 C ATOM 436 C SER A 50 -3.194 -14.143 3.554 1.00 4.54 C ATOM 437 O SER A 50 -2.505 -13.368 4.200 1.00 12.41 O ATOM 438 CB SER A 50 -3.023 -16.464 4.570 1.00 51.23 C ATOM 439 OG SER A 50 -2.547 -17.787 4.414 1.00 3.31 O ATOM 0 H SER A 50 -0.716 -16.205 3.785 1.00 64.45 H new ATOM 0 HA SER A 50 -3.155 -15.996 2.454 1.00 1.21 H new ATOM 0 HB2 SER A 50 -2.590 -16.024 5.468 1.00 51.23 H new ATOM 0 HB3 SER A 50 -4.104 -16.479 4.711 1.00 51.23 H new ATOM 0 HG SER A 50 -2.782 -18.315 5.205 1.00 3.31 H new ATOM 445 N PRO A 51 -4.436 -13.788 3.042 1.00 21.12 N ATOM 446 CA PRO A 51 -4.949 -12.376 2.940 1.00 10.40 C ATOM 447 C PRO A 51 -4.703 -11.512 4.199 1.00 63.02 C ATOM 448 O PRO A 51 -4.305 -10.350 4.099 1.00 52.13 O ATOM 449 CB PRO A 51 -6.485 -12.562 2.689 1.00 41.33 C ATOM 450 CG PRO A 51 -6.751 -14.032 2.867 1.00 34.42 C ATOM 451 CD PRO A 51 -5.458 -14.735 2.528 1.00 54.30 C ATOM 0 HA PRO A 51 -4.425 -11.833 2.153 1.00 10.40 H new ATOM 0 HB2 PRO A 51 -7.071 -11.970 3.392 1.00 41.33 H new ATOM 0 HB3 PRO A 51 -6.761 -12.233 1.687 1.00 41.33 H new ATOM 0 HG2 PRO A 51 -7.058 -14.252 3.890 1.00 34.42 H new ATOM 0 HG3 PRO A 51 -7.558 -14.364 2.214 1.00 34.42 H new ATOM 0 HD2 PRO A 51 -5.387 -15.710 3.010 1.00 54.30 H new ATOM 0 HD3 PRO A 51 -5.355 -14.901 1.456 1.00 54.30 H new ATOM 459 N LEU A 52 -4.913 -12.124 5.367 1.00 52.54 N ATOM 460 CA LEU A 52 -4.808 -11.446 6.668 1.00 2.35 C ATOM 461 C LEU A 52 -3.340 -11.102 6.979 1.00 24.41 C ATOM 462 O LEU A 52 -3.018 -9.954 7.305 1.00 33.11 O ATOM 463 CB LEU A 52 -5.408 -12.334 7.800 1.00 1.30 C ATOM 464 CG LEU A 52 -6.956 -12.566 7.790 1.00 15.42 C ATOM 465 CD1 LEU A 52 -7.719 -11.232 7.727 1.00 42.20 C ATOM 466 CD2 LEU A 52 -7.388 -13.523 6.659 1.00 11.40 C ATOM 0 H LEU A 52 -5.162 -13.110 5.441 1.00 52.54 H new ATOM 0 HA LEU A 52 -5.379 -10.519 6.618 1.00 2.35 H new ATOM 0 HB2 LEU A 52 -4.921 -13.308 7.757 1.00 1.30 H new ATOM 0 HB3 LEU A 52 -5.141 -11.886 8.757 1.00 1.30 H new ATOM 0 HG LEU A 52 -7.217 -13.051 8.731 1.00 15.42 H new ATOM 0 HD11 LEU A 52 -8.792 -11.426 7.721 1.00 42.20 H new ATOM 0 HD12 LEU A 52 -7.465 -10.626 8.596 1.00 42.20 H new ATOM 0 HD13 LEU A 52 -7.442 -10.697 6.818 1.00 42.20 H new ATOM 0 HD21 LEU A 52 -8.469 -13.656 6.688 1.00 11.40 H new ATOM 0 HD22 LEU A 52 -7.100 -13.101 5.696 1.00 11.40 H new ATOM 0 HD23 LEU A 52 -6.900 -14.488 6.793 1.00 11.40 H new ATOM 478 N ASP A 53 -2.455 -12.107 6.820 1.00 52.00 N ATOM 479 CA ASP A 53 -1.000 -11.960 7.068 1.00 2.31 C ATOM 480 C ASP A 53 -0.367 -11.016 6.050 1.00 50.14 C ATOM 481 O ASP A 53 0.514 -10.243 6.397 1.00 55.31 O ATOM 482 CB ASP A 53 -0.286 -13.324 6.982 1.00 43.44 C ATOM 483 CG ASP A 53 -0.844 -14.340 7.977 1.00 50.45 C ATOM 484 OD1 ASP A 53 -0.491 -14.271 9.172 1.00 25.03 O ATOM 485 OD2 ASP A 53 -1.657 -15.194 7.574 1.00 3.43 O ATOM 0 H ASP A 53 -2.725 -13.043 6.517 1.00 52.00 H new ATOM 0 HA ASP A 53 -0.884 -11.549 8.071 1.00 2.31 H new ATOM 0 HB2 ASP A 53 -0.384 -13.719 5.971 1.00 43.44 H new ATOM 0 HB3 ASP A 53 0.779 -13.185 7.168 1.00 43.44 H new ATOM 490 N ALA A 54 -0.852 -11.118 4.801 1.00 35.40 N ATOM 491 CA ALA A 54 -0.365 -10.351 3.648 1.00 64.43 C ATOM 492 C ALA A 54 -0.580 -8.853 3.877 1.00 33.54 C ATOM 493 O ALA A 54 0.341 -8.064 3.736 1.00 2.12 O ATOM 494 CB ALA A 54 -1.071 -10.816 2.351 1.00 23.41 C ATOM 0 H ALA A 54 -1.613 -11.753 4.562 1.00 35.40 H new ATOM 0 HA ALA A 54 0.704 -10.531 3.536 1.00 64.43 H new ATOM 0 HB1 ALA A 54 -0.698 -10.237 1.506 1.00 23.41 H new ATOM 0 HB2 ALA A 54 -0.867 -11.874 2.185 1.00 23.41 H new ATOM 0 HB3 ALA A 54 -2.146 -10.665 2.448 1.00 23.41 H new ATOM 500 N ARG A 55 -1.810 -8.497 4.284 1.00 22.22 N ATOM 501 CA ARG A 55 -2.194 -7.102 4.554 1.00 63.42 C ATOM 502 C ARG A 55 -1.368 -6.512 5.710 1.00 23.21 C ATOM 503 O ARG A 55 -0.826 -5.425 5.570 1.00 2.31 O ATOM 504 CB ARG A 55 -3.718 -7.001 4.834 1.00 40.53 C ATOM 505 CG ARG A 55 -4.603 -7.166 3.571 1.00 3.34 C ATOM 506 CD ARG A 55 -6.106 -7.152 3.884 1.00 2.12 C ATOM 507 NE ARG A 55 -6.522 -5.920 4.590 1.00 43.31 N ATOM 508 CZ ARG A 55 -7.771 -5.644 5.002 1.00 30.32 C ATOM 509 NH1 ARG A 55 -8.762 -6.496 4.787 1.00 32.54 N ATOM 510 NH2 ARG A 55 -8.014 -4.511 5.642 1.00 13.05 N ATOM 0 H ARG A 55 -2.564 -9.167 4.435 1.00 22.22 H new ATOM 0 HA ARG A 55 -1.976 -6.509 3.666 1.00 63.42 H new ATOM 0 HB2 ARG A 55 -3.995 -7.764 5.561 1.00 40.53 H new ATOM 0 HB3 ARG A 55 -3.930 -6.034 5.290 1.00 40.53 H new ATOM 0 HG2 ARG A 55 -4.377 -6.364 2.868 1.00 3.34 H new ATOM 0 HG3 ARG A 55 -4.349 -8.104 3.077 1.00 3.34 H new ATOM 0 HD2 ARG A 55 -6.669 -7.243 2.955 1.00 2.12 H new ATOM 0 HD3 ARG A 55 -6.356 -8.020 4.495 1.00 2.12 H new ATOM 0 HE ARG A 55 -5.802 -5.223 4.780 1.00 43.31 H new ATOM 0 HH11 ARG A 55 -8.582 -7.376 4.303 1.00 32.54 H new ATOM 0 HH12 ARG A 55 -9.705 -6.273 5.106 1.00 32.54 H new ATOM 0 HH21 ARG A 55 -7.255 -3.853 5.820 1.00 13.05 H new ATOM 0 HH22 ARG A 55 -8.960 -4.296 5.957 1.00 13.05 H new ATOM 524 N GLU A 56 -1.239 -7.268 6.820 1.00 71.10 N ATOM 525 CA GLU A 56 -0.476 -6.827 8.018 1.00 45.32 C ATOM 526 C GLU A 56 1.032 -6.706 7.719 1.00 22.21 C ATOM 527 O GLU A 56 1.708 -5.843 8.277 1.00 51.10 O ATOM 528 CB GLU A 56 -0.707 -7.812 9.192 1.00 14.43 C ATOM 529 CG GLU A 56 -2.169 -7.917 9.642 1.00 23.23 C ATOM 530 CD GLU A 56 -2.379 -8.915 10.791 1.00 74.22 C ATOM 531 OE1 GLU A 56 -2.289 -10.142 10.553 1.00 21.32 O ATOM 532 OE2 GLU A 56 -2.654 -8.481 11.929 1.00 70.55 O ATOM 0 H GLU A 56 -1.655 -8.194 6.916 1.00 71.10 H new ATOM 0 HA GLU A 56 -0.842 -5.839 8.298 1.00 45.32 H new ATOM 0 HB2 GLU A 56 -0.357 -8.801 8.897 1.00 14.43 H new ATOM 0 HB3 GLU A 56 -0.098 -7.499 10.040 1.00 14.43 H new ATOM 0 HG2 GLU A 56 -2.517 -6.933 9.956 1.00 23.23 H new ATOM 0 HG3 GLU A 56 -2.783 -8.216 8.793 1.00 23.23 H new ATOM 539 N ASP A 57 1.527 -7.582 6.832 1.00 14.15 N ATOM 540 CA ASP A 57 2.938 -7.593 6.387 1.00 71.10 C ATOM 541 C ASP A 57 3.234 -6.333 5.559 1.00 33.44 C ATOM 542 O ASP A 57 4.234 -5.643 5.782 1.00 54.21 O ATOM 543 CB ASP A 57 3.203 -8.865 5.544 1.00 40.44 C ATOM 544 CG ASP A 57 4.652 -8.991 5.052 1.00 30.45 C ATOM 545 OD1 ASP A 57 5.532 -9.329 5.869 1.00 55.03 O ATOM 546 OD2 ASP A 57 4.917 -8.755 3.852 1.00 25.21 O ATOM 0 H ASP A 57 0.960 -8.310 6.397 1.00 14.15 H new ATOM 0 HA ASP A 57 3.594 -7.600 7.257 1.00 71.10 H new ATOM 0 HB2 ASP A 57 2.954 -9.743 6.140 1.00 40.44 H new ATOM 0 HB3 ASP A 57 2.535 -8.864 4.682 1.00 40.44 H new ATOM 551 N LEU A 58 2.312 -6.043 4.629 1.00 41.02 N ATOM 552 CA LEU A 58 2.368 -4.856 3.763 1.00 41.51 C ATOM 553 C LEU A 58 2.254 -3.552 4.584 1.00 61.24 C ATOM 554 O LEU A 58 2.937 -2.589 4.281 1.00 4.32 O ATOM 555 CB LEU A 58 1.256 -4.925 2.687 1.00 73.53 C ATOM 556 CG LEU A 58 1.418 -6.036 1.597 1.00 62.44 C ATOM 557 CD1 LEU A 58 0.182 -6.113 0.685 1.00 75.31 C ATOM 558 CD2 LEU A 58 2.711 -5.853 0.767 1.00 0.42 C ATOM 0 H LEU A 58 1.498 -6.632 4.455 1.00 41.02 H new ATOM 0 HA LEU A 58 3.338 -4.847 3.266 1.00 41.51 H new ATOM 0 HB2 LEU A 58 0.301 -5.075 3.190 1.00 73.53 H new ATOM 0 HB3 LEU A 58 1.203 -3.958 2.186 1.00 73.53 H new ATOM 0 HG LEU A 58 1.505 -6.986 2.125 1.00 62.44 H new ATOM 0 HD11 LEU A 58 0.328 -6.895 -0.060 1.00 75.31 H new ATOM 0 HD12 LEU A 58 -0.699 -6.343 1.284 1.00 75.31 H new ATOM 0 HD13 LEU A 58 0.040 -5.156 0.184 1.00 75.31 H new ATOM 0 HD21 LEU A 58 2.781 -6.647 0.023 1.00 0.42 H new ATOM 0 HD22 LEU A 58 2.687 -4.886 0.265 1.00 0.42 H new ATOM 0 HD23 LEU A 58 3.577 -5.897 1.428 1.00 0.42 H new ATOM 570 N ILE A 59 1.399 -3.554 5.626 1.00 12.25 N ATOM 571 CA ILE A 59 1.245 -2.400 6.557 1.00 54.25 C ATOM 572 C ILE A 59 2.563 -2.139 7.304 1.00 24.23 C ATOM 573 O ILE A 59 3.094 -1.029 7.265 1.00 21.34 O ATOM 574 CB ILE A 59 0.085 -2.652 7.607 1.00 32.15 C ATOM 575 CG1 ILE A 59 -1.308 -2.639 6.908 1.00 31.34 C ATOM 576 CG2 ILE A 59 0.124 -1.636 8.786 1.00 4.25 C ATOM 577 CD1 ILE A 59 -2.480 -3.025 7.801 1.00 50.31 C ATOM 0 H ILE A 59 0.796 -4.345 5.852 1.00 12.25 H new ATOM 0 HA ILE A 59 0.984 -1.528 5.958 1.00 54.25 H new ATOM 0 HB ILE A 59 0.250 -3.641 8.034 1.00 32.15 H new ATOM 0 HG12 ILE A 59 -1.488 -1.641 6.509 1.00 31.34 H new ATOM 0 HG13 ILE A 59 -1.278 -3.321 6.058 1.00 31.34 H new ATOM 0 HG21 ILE A 59 -0.690 -1.850 9.478 1.00 4.25 H new ATOM 0 HG22 ILE A 59 1.077 -1.722 9.309 1.00 4.25 H new ATOM 0 HG23 ILE A 59 0.013 -0.624 8.398 1.00 4.25 H new ATOM 0 HD11 ILE A 59 -3.405 -2.986 7.225 1.00 50.31 H new ATOM 0 HD12 ILE A 59 -2.331 -4.036 8.180 1.00 50.31 H new ATOM 0 HD13 ILE A 59 -2.544 -2.329 8.638 1.00 50.31 H new ATOM 589 N LYS A 60 3.072 -3.208 7.939 1.00 20.12 N ATOM 590 CA LYS A 60 4.311 -3.204 8.739 1.00 64.43 C ATOM 591 C LYS A 60 5.486 -2.619 7.938 1.00 43.34 C ATOM 592 O LYS A 60 6.115 -1.639 8.347 1.00 24.31 O ATOM 593 CB LYS A 60 4.619 -4.669 9.161 1.00 31.55 C ATOM 594 CG LYS A 60 5.959 -4.901 9.896 1.00 33.14 C ATOM 595 CD LYS A 60 6.216 -6.399 10.190 1.00 61.04 C ATOM 596 CE LYS A 60 7.571 -6.642 10.876 1.00 42.31 C ATOM 597 NZ LYS A 60 8.706 -6.163 10.045 1.00 61.23 N ATOM 0 H LYS A 60 2.622 -4.123 7.910 1.00 20.12 H new ATOM 0 HA LYS A 60 4.175 -2.577 9.620 1.00 64.43 H new ATOM 0 HB2 LYS A 60 3.811 -5.017 9.804 1.00 31.55 H new ATOM 0 HB3 LYS A 60 4.606 -5.293 8.267 1.00 31.55 H new ATOM 0 HG2 LYS A 60 6.776 -4.506 9.291 1.00 33.14 H new ATOM 0 HG3 LYS A 60 5.958 -4.344 10.833 1.00 33.14 H new ATOM 0 HD2 LYS A 60 5.417 -6.783 10.824 1.00 61.04 H new ATOM 0 HD3 LYS A 60 6.179 -6.960 9.256 1.00 61.04 H new ATOM 0 HE2 LYS A 60 7.586 -6.133 11.840 1.00 42.31 H new ATOM 0 HE3 LYS A 60 7.691 -7.707 11.076 1.00 42.31 H new ATOM 0 HZ1 LYS A 60 9.601 -6.345 10.542 1.00 61.23 H new ATOM 0 HZ2 LYS A 60 8.707 -6.667 9.135 1.00 61.23 H new ATOM 0 HZ3 LYS A 60 8.605 -5.142 9.875 1.00 61.23 H new ATOM 611 N LYS A 61 5.708 -3.207 6.761 1.00 62.51 N ATOM 612 CA LYS A 61 6.853 -2.890 5.897 1.00 33.23 C ATOM 613 C LYS A 61 6.675 -1.551 5.171 1.00 72.12 C ATOM 614 O LYS A 61 7.668 -0.885 4.887 1.00 52.11 O ATOM 615 CB LYS A 61 7.078 -4.073 4.929 1.00 54.22 C ATOM 616 CG LYS A 61 7.656 -5.326 5.636 1.00 5.13 C ATOM 617 CD LYS A 61 7.370 -6.641 4.904 1.00 30.31 C ATOM 618 CE LYS A 61 7.860 -6.678 3.454 1.00 4.14 C ATOM 619 NZ LYS A 61 7.542 -7.980 2.831 1.00 12.33 N ATOM 0 H LYS A 61 5.094 -3.924 6.375 1.00 62.51 H new ATOM 0 HA LYS A 61 7.747 -2.761 6.507 1.00 33.23 H new ATOM 0 HB2 LYS A 61 6.132 -4.333 4.454 1.00 54.22 H new ATOM 0 HB3 LYS A 61 7.758 -3.763 4.136 1.00 54.22 H new ATOM 0 HG2 LYS A 61 8.734 -5.207 5.740 1.00 5.13 H new ATOM 0 HG3 LYS A 61 7.243 -5.385 6.643 1.00 5.13 H new ATOM 0 HD2 LYS A 61 7.838 -7.458 5.454 1.00 30.31 H new ATOM 0 HD3 LYS A 61 6.295 -6.823 4.916 1.00 30.31 H new ATOM 0 HE2 LYS A 61 7.393 -5.873 2.886 1.00 4.14 H new ATOM 0 HE3 LYS A 61 8.936 -6.507 3.424 1.00 4.14 H new ATOM 0 HZ1 LYS A 61 7.528 -7.876 1.796 1.00 12.33 H new ATOM 0 HZ2 LYS A 61 8.264 -8.679 3.099 1.00 12.33 H new ATOM 0 HZ3 LYS A 61 6.609 -8.303 3.159 1.00 12.33 H new ATOM 633 N ALA A 62 5.416 -1.156 4.888 1.00 71.02 N ATOM 634 CA ALA A 62 5.120 0.188 4.338 1.00 54.52 C ATOM 635 C ALA A 62 5.468 1.271 5.366 1.00 64.41 C ATOM 636 O ALA A 62 6.027 2.297 5.007 1.00 63.32 O ATOM 637 CB ALA A 62 3.654 0.324 3.913 1.00 53.53 C ATOM 0 H ALA A 62 4.593 -1.742 5.029 1.00 71.02 H new ATOM 0 HA ALA A 62 5.737 0.318 3.449 1.00 54.52 H new ATOM 0 HB1 ALA A 62 3.482 1.324 3.516 1.00 53.53 H new ATOM 0 HB2 ALA A 62 3.428 -0.415 3.145 1.00 53.53 H new ATOM 0 HB3 ALA A 62 3.008 0.160 4.776 1.00 53.53 H new ATOM 643 N ASP A 63 5.144 1.012 6.651 1.00 60.44 N ATOM 644 CA ASP A 63 5.486 1.916 7.768 1.00 15.23 C ATOM 645 C ASP A 63 7.006 1.977 7.968 1.00 62.13 C ATOM 646 O ASP A 63 7.551 3.048 8.231 1.00 52.20 O ATOM 647 CB ASP A 63 4.772 1.503 9.085 1.00 74.44 C ATOM 648 CG ASP A 63 3.268 1.841 9.101 1.00 63.22 C ATOM 649 OD1 ASP A 63 2.924 3.028 8.914 1.00 61.53 O ATOM 650 OD2 ASP A 63 2.431 0.939 9.318 1.00 22.12 O ATOM 0 H ASP A 63 4.640 0.174 6.941 1.00 60.44 H new ATOM 0 HA ASP A 63 5.130 2.912 7.505 1.00 15.23 H new ATOM 0 HB2 ASP A 63 4.897 0.431 9.236 1.00 74.44 H new ATOM 0 HB3 ASP A 63 5.257 2.002 9.924 1.00 74.44 H new ATOM 655 N GLU A 64 7.685 0.829 7.799 1.00 5.32 N ATOM 656 CA GLU A 64 9.163 0.759 7.810 1.00 13.53 C ATOM 657 C GLU A 64 9.770 1.513 6.604 1.00 4.33 C ATOM 658 O GLU A 64 10.900 1.998 6.675 1.00 2.25 O ATOM 659 CB GLU A 64 9.633 -0.713 7.807 1.00 54.02 C ATOM 660 CG GLU A 64 9.271 -1.498 9.077 1.00 40.13 C ATOM 661 CD GLU A 64 9.713 -2.970 9.017 1.00 22.21 C ATOM 662 OE1 GLU A 64 8.967 -3.806 8.460 1.00 2.03 O ATOM 663 OE2 GLU A 64 10.822 -3.295 9.496 1.00 43.13 O ATOM 0 H GLU A 64 7.232 -0.073 7.652 1.00 5.32 H new ATOM 0 HA GLU A 64 9.512 1.242 8.723 1.00 13.53 H new ATOM 0 HB2 GLU A 64 9.197 -1.219 6.945 1.00 54.02 H new ATOM 0 HB3 GLU A 64 10.715 -0.736 7.677 1.00 54.02 H new ATOM 0 HG2 GLU A 64 9.736 -1.019 9.939 1.00 40.13 H new ATOM 0 HG3 GLU A 64 8.193 -1.454 9.231 1.00 40.13 H new ATOM 670 N LYS A 65 9.014 1.578 5.493 1.00 70.14 N ATOM 671 CA LYS A 65 9.369 2.404 4.313 1.00 72.33 C ATOM 672 C LYS A 65 8.823 3.840 4.441 1.00 51.44 C ATOM 673 O LYS A 65 9.062 4.670 3.553 1.00 5.31 O ATOM 674 CB LYS A 65 8.837 1.744 3.011 1.00 22.23 C ATOM 675 CG LYS A 65 9.490 0.392 2.654 1.00 52.44 C ATOM 676 CD LYS A 65 11.007 0.513 2.386 1.00 70.25 C ATOM 677 CE LYS A 65 11.675 -0.852 2.163 1.00 73.30 C ATOM 678 NZ LYS A 65 11.542 -1.731 3.358 1.00 42.00 N ATOM 0 H LYS A 65 8.141 1.063 5.383 1.00 70.14 H new ATOM 0 HA LYS A 65 10.456 2.462 4.266 1.00 72.33 H new ATOM 0 HB2 LYS A 65 7.761 1.597 3.109 1.00 22.23 H new ATOM 0 HB3 LYS A 65 8.990 2.435 2.182 1.00 22.23 H new ATOM 0 HG2 LYS A 65 9.325 -0.313 3.469 1.00 52.44 H new ATOM 0 HG3 LYS A 65 9.001 -0.021 1.771 1.00 52.44 H new ATOM 0 HD2 LYS A 65 11.169 1.141 1.510 1.00 70.25 H new ATOM 0 HD3 LYS A 65 11.483 1.014 3.229 1.00 70.25 H new ATOM 0 HE2 LYS A 65 11.224 -1.341 1.299 1.00 73.30 H new ATOM 0 HE3 LYS A 65 12.731 -0.708 1.933 1.00 73.30 H new ATOM 0 HZ1 LYS A 65 12.206 -2.528 3.279 1.00 42.00 H new ATOM 0 HZ2 LYS A 65 11.758 -1.185 4.216 1.00 42.00 H new ATOM 0 HZ3 LYS A 65 10.569 -2.095 3.415 1.00 42.00 H new ATOM 692 N GLY A 66 8.100 4.124 5.544 1.00 73.34 N ATOM 693 CA GLY A 66 7.504 5.435 5.780 1.00 2.14 C ATOM 694 C GLY A 66 6.428 5.790 4.755 1.00 54.21 C ATOM 695 O GLY A 66 6.538 6.798 4.072 1.00 52.14 O ATOM 0 H GLY A 66 7.919 3.448 6.286 1.00 73.34 H new ATOM 0 HA2 GLY A 66 7.069 5.456 6.779 1.00 2.14 H new ATOM 0 HA3 GLY A 66 8.286 6.194 5.757 1.00 2.14 H new ATOM 699 N ALA A 67 5.390 4.947 4.650 1.00 23.12 N ATOM 700 CA ALA A 67 4.285 5.115 3.679 1.00 73.32 C ATOM 701 C ALA A 67 2.934 5.147 4.400 1.00 32.54 C ATOM 702 O ALA A 67 2.751 4.473 5.420 1.00 64.43 O ATOM 703 CB ALA A 67 4.304 3.984 2.642 1.00 22.01 C ATOM 0 H ALA A 67 5.288 4.121 5.239 1.00 23.12 H new ATOM 0 HA ALA A 67 4.426 6.065 3.163 1.00 73.32 H new ATOM 0 HB1 ALA A 67 3.485 4.124 1.936 1.00 22.01 H new ATOM 0 HB2 ALA A 67 5.252 3.999 2.105 1.00 22.01 H new ATOM 0 HB3 ALA A 67 4.188 3.025 3.147 1.00 22.01 H new ATOM 709 N ASP A 68 1.987 5.921 3.847 1.00 64.53 N ATOM 710 CA ASP A 68 0.656 6.125 4.442 1.00 73.32 C ATOM 711 C ASP A 68 -0.372 5.142 3.857 1.00 53.12 C ATOM 712 O ASP A 68 -1.227 4.639 4.585 1.00 51.52 O ATOM 713 CB ASP A 68 0.203 7.588 4.232 1.00 22.24 C ATOM 714 CG ASP A 68 1.186 8.588 4.875 1.00 54.44 C ATOM 715 OD1 ASP A 68 1.288 8.620 6.111 1.00 25.24 O ATOM 716 OD2 ASP A 68 1.868 9.330 4.153 1.00 54.33 O ATOM 0 H ASP A 68 2.123 6.425 2.971 1.00 64.53 H new ATOM 0 HA ASP A 68 0.723 5.929 5.512 1.00 73.32 H new ATOM 0 HB2 ASP A 68 0.121 7.794 3.165 1.00 22.24 H new ATOM 0 HB3 ASP A 68 -0.790 7.727 4.661 1.00 22.24 H new ATOM 721 N VAL A 69 -0.293 4.872 2.538 1.00 43.44 N ATOM 722 CA VAL A 69 -1.235 3.949 1.850 1.00 4.12 C ATOM 723 C VAL A 69 -0.475 2.815 1.138 1.00 20.11 C ATOM 724 O VAL A 69 0.598 3.026 0.571 1.00 53.30 O ATOM 725 CB VAL A 69 -2.154 4.708 0.812 1.00 24.31 C ATOM 726 CG1 VAL A 69 -3.092 3.731 0.046 1.00 50.02 C ATOM 727 CG2 VAL A 69 -2.983 5.809 1.510 1.00 52.13 C ATOM 0 H VAL A 69 0.412 5.278 1.923 1.00 43.44 H new ATOM 0 HA VAL A 69 -1.876 3.521 2.621 1.00 4.12 H new ATOM 0 HB VAL A 69 -1.493 5.176 0.082 1.00 24.31 H new ATOM 0 HG11 VAL A 69 -3.707 4.293 -0.657 1.00 50.02 H new ATOM 0 HG12 VAL A 69 -2.492 3.002 -0.499 1.00 50.02 H new ATOM 0 HG13 VAL A 69 -3.736 3.212 0.757 1.00 50.02 H new ATOM 0 HG21 VAL A 69 -3.607 6.316 0.774 1.00 52.13 H new ATOM 0 HG22 VAL A 69 -3.617 5.358 2.274 1.00 52.13 H new ATOM 0 HG23 VAL A 69 -2.311 6.530 1.975 1.00 52.13 H new ATOM 737 N VAL A 70 -1.076 1.616 1.191 1.00 60.20 N ATOM 738 CA VAL A 70 -0.607 0.404 0.511 1.00 65.42 C ATOM 739 C VAL A 70 -1.677 0.013 -0.535 1.00 32.04 C ATOM 740 O VAL A 70 -2.798 -0.361 -0.167 1.00 25.03 O ATOM 741 CB VAL A 70 -0.403 -0.779 1.533 1.00 31.04 C ATOM 742 CG1 VAL A 70 0.320 -1.960 0.867 1.00 70.33 C ATOM 743 CG2 VAL A 70 0.336 -0.322 2.813 1.00 61.45 C ATOM 0 H VAL A 70 -1.930 1.461 1.727 1.00 60.20 H new ATOM 0 HA VAL A 70 0.355 0.597 0.036 1.00 65.42 H new ATOM 0 HB VAL A 70 -1.393 -1.114 1.841 1.00 31.04 H new ATOM 0 HG11 VAL A 70 0.449 -2.763 1.592 1.00 70.33 H new ATOM 0 HG12 VAL A 70 -0.272 -2.322 0.026 1.00 70.33 H new ATOM 0 HG13 VAL A 70 1.297 -1.634 0.509 1.00 70.33 H new ATOM 0 HG21 VAL A 70 0.454 -1.170 3.488 1.00 61.45 H new ATOM 0 HG22 VAL A 70 1.318 0.069 2.546 1.00 61.45 H new ATOM 0 HG23 VAL A 70 -0.242 0.458 3.308 1.00 61.45 H new ATOM 753 N VAL A 71 -1.325 0.111 -1.827 1.00 44.33 N ATOM 754 CA VAL A 71 -2.284 0.016 -2.951 1.00 71.43 C ATOM 755 C VAL A 71 -2.195 -1.361 -3.626 1.00 33.15 C ATOM 756 O VAL A 71 -1.241 -1.632 -4.373 1.00 22.55 O ATOM 757 CB VAL A 71 -2.022 1.155 -4.005 1.00 45.40 C ATOM 758 CG1 VAL A 71 -3.052 1.121 -5.167 1.00 11.21 C ATOM 759 CG2 VAL A 71 -2.011 2.531 -3.309 1.00 51.13 C ATOM 0 H VAL A 71 -0.362 0.259 -2.128 1.00 44.33 H new ATOM 0 HA VAL A 71 -3.289 0.141 -2.548 1.00 71.43 H new ATOM 0 HB VAL A 71 -1.042 0.980 -4.449 1.00 45.40 H new ATOM 0 HG11 VAL A 71 -2.833 1.924 -5.871 1.00 11.21 H new ATOM 0 HG12 VAL A 71 -2.990 0.162 -5.681 1.00 11.21 H new ATOM 0 HG13 VAL A 71 -4.057 1.253 -4.766 1.00 11.21 H new ATOM 0 HG21 VAL A 71 -1.829 3.311 -4.048 1.00 51.13 H new ATOM 0 HG22 VAL A 71 -2.974 2.704 -2.829 1.00 51.13 H new ATOM 0 HG23 VAL A 71 -1.222 2.552 -2.557 1.00 51.13 H new ATOM 769 N LEU A 72 -3.200 -2.217 -3.346 1.00 31.12 N ATOM 770 CA LEU A 72 -3.265 -3.603 -3.845 1.00 61.22 C ATOM 771 C LEU A 72 -3.508 -3.628 -5.366 1.00 21.42 C ATOM 772 O LEU A 72 -4.618 -3.331 -5.843 1.00 15.44 O ATOM 773 CB LEU A 72 -4.371 -4.400 -3.094 1.00 11.03 C ATOM 774 CG LEU A 72 -4.226 -4.467 -1.536 1.00 13.11 C ATOM 775 CD1 LEU A 72 -5.344 -5.320 -0.904 1.00 41.10 C ATOM 776 CD2 LEU A 72 -2.829 -4.982 -1.111 1.00 51.13 C ATOM 0 H LEU A 72 -3.996 -1.961 -2.761 1.00 31.12 H new ATOM 0 HA LEU A 72 -2.305 -4.082 -3.651 1.00 61.22 H new ATOM 0 HB2 LEU A 72 -5.337 -3.955 -3.331 1.00 11.03 H new ATOM 0 HB3 LEU A 72 -4.385 -5.418 -3.483 1.00 11.03 H new ATOM 0 HG LEU A 72 -4.328 -3.449 -1.161 1.00 13.11 H new ATOM 0 HD11 LEU A 72 -5.214 -5.346 0.178 1.00 41.10 H new ATOM 0 HD12 LEU A 72 -6.314 -4.883 -1.143 1.00 41.10 H new ATOM 0 HD13 LEU A 72 -5.296 -6.334 -1.300 1.00 41.10 H new ATOM 0 HD21 LEU A 72 -2.768 -5.014 -0.023 1.00 51.13 H new ATOM 0 HD22 LEU A 72 -2.673 -5.983 -1.513 1.00 51.13 H new ATOM 0 HD23 LEU A 72 -2.061 -4.312 -1.498 1.00 51.13 H new ATOM 788 N THR A 73 -2.442 -3.960 -6.114 1.00 61.44 N ATOM 789 CA THR A 73 -2.449 -4.004 -7.593 1.00 3.32 C ATOM 790 C THR A 73 -2.057 -5.402 -8.115 1.00 41.14 C ATOM 791 O THR A 73 -1.870 -5.602 -9.327 1.00 24.12 O ATOM 792 CB THR A 73 -1.452 -2.943 -8.150 1.00 24.41 C ATOM 793 OG1 THR A 73 -0.169 -3.138 -7.534 1.00 12.21 O ATOM 794 CG2 THR A 73 -1.937 -1.500 -7.905 1.00 45.11 C ATOM 0 H THR A 73 -1.540 -4.209 -5.708 1.00 61.44 H new ATOM 0 HA THR A 73 -3.460 -3.784 -7.935 1.00 3.32 H new ATOM 0 HB THR A 73 -1.382 -3.079 -9.229 1.00 24.41 H new ATOM 0 HG1 THR A 73 0.275 -2.272 -7.422 1.00 12.21 H new ATOM 0 HG21 THR A 73 -1.209 -0.798 -8.311 1.00 45.11 H new ATOM 0 HG22 THR A 73 -2.898 -1.351 -8.397 1.00 45.11 H new ATOM 0 HG23 THR A 73 -2.047 -1.330 -6.834 1.00 45.11 H new ATOM 939 N GLY A 83 1.172 -11.489 -3.706 1.00 44.55 N ATOM 940 CA GLY A 83 0.949 -10.361 -2.802 1.00 51.11 C ATOM 941 C GLY A 83 1.924 -9.234 -3.110 1.00 53.24 C ATOM 942 O GLY A 83 3.110 -9.341 -2.791 1.00 65.33 O ATOM 0 HA2 GLY A 83 -0.075 -10.002 -2.904 1.00 51.11 H new ATOM 0 HA3 GLY A 83 1.072 -10.685 -1.769 1.00 51.11 H new ATOM 946 N THR A 84 1.443 -8.175 -3.777 1.00 43.21 N ATOM 947 CA THR A 84 2.270 -7.033 -4.211 1.00 33.34 C ATOM 948 C THR A 84 1.404 -5.767 -4.220 1.00 3.11 C ATOM 949 O THR A 84 0.250 -5.799 -4.666 1.00 23.11 O ATOM 950 CB THR A 84 2.897 -7.273 -5.635 1.00 63.55 C ATOM 951 OG1 THR A 84 3.636 -8.511 -5.638 1.00 42.15 O ATOM 952 CG2 THR A 84 3.839 -6.133 -6.065 1.00 31.12 C ATOM 0 H THR A 84 0.460 -8.084 -4.034 1.00 43.21 H new ATOM 0 HA THR A 84 3.097 -6.918 -3.510 1.00 33.34 H new ATOM 0 HB THR A 84 2.070 -7.312 -6.345 1.00 63.55 H new ATOM 0 HG1 THR A 84 4.024 -8.658 -6.526 1.00 42.15 H new ATOM 0 HG21 THR A 84 4.244 -6.349 -7.054 1.00 31.12 H new ATOM 0 HG22 THR A 84 3.284 -5.195 -6.097 1.00 31.12 H new ATOM 0 HG23 THR A 84 4.656 -6.047 -5.349 1.00 31.12 H new ATOM 960 N ALA A 85 1.968 -4.658 -3.734 1.00 54.22 N ATOM 961 CA ALA A 85 1.229 -3.406 -3.567 1.00 61.33 C ATOM 962 C ALA A 85 2.175 -2.200 -3.609 1.00 2.14 C ATOM 963 O ALA A 85 3.293 -2.256 -3.080 1.00 53.42 O ATOM 964 CB ALA A 85 0.455 -3.446 -2.248 1.00 34.21 C ATOM 0 H ALA A 85 2.945 -4.604 -3.447 1.00 54.22 H new ATOM 0 HA ALA A 85 0.524 -3.297 -4.391 1.00 61.33 H new ATOM 0 HB1 ALA A 85 -0.096 -2.514 -2.121 1.00 34.21 H new ATOM 0 HB2 ALA A 85 -0.244 -4.282 -2.261 1.00 34.21 H new ATOM 0 HB3 ALA A 85 1.153 -3.570 -1.420 1.00 34.21 H new ATOM 970 N ASP A 86 1.707 -1.109 -4.237 1.00 12.33 N ATOM 971 CA ASP A 86 2.499 0.128 -4.405 1.00 43.21 C ATOM 972 C ASP A 86 2.283 1.030 -3.203 1.00 60.21 C ATOM 973 O ASP A 86 1.143 1.269 -2.808 1.00 0.43 O ATOM 974 CB ASP A 86 2.087 0.880 -5.689 1.00 41.22 C ATOM 975 CG ASP A 86 2.126 -0.007 -6.932 1.00 5.44 C ATOM 976 OD1 ASP A 86 1.141 -0.706 -7.186 1.00 11.34 O ATOM 977 OD2 ASP A 86 3.135 -0.012 -7.659 1.00 4.22 O ATOM 0 H ASP A 86 0.773 -1.056 -4.643 1.00 12.33 H new ATOM 0 HA ASP A 86 3.551 -0.144 -4.487 1.00 43.21 H new ATOM 0 HB2 ASP A 86 1.080 1.279 -5.564 1.00 41.22 H new ATOM 0 HB3 ASP A 86 2.751 1.732 -5.835 1.00 41.22 H new ATOM 982 N ILE A 87 3.371 1.542 -2.627 1.00 74.34 N ATOM 983 CA ILE A 87 3.297 2.369 -1.415 1.00 34.33 C ATOM 984 C ILE A 87 3.338 3.866 -1.780 1.00 42.12 C ATOM 985 O ILE A 87 4.153 4.317 -2.606 1.00 41.43 O ATOM 986 CB ILE A 87 4.425 1.992 -0.386 1.00 34.33 C ATOM 987 CG1 ILE A 87 5.838 2.026 -1.046 1.00 45.24 C ATOM 988 CG2 ILE A 87 4.133 0.615 0.250 1.00 24.52 C ATOM 989 CD1 ILE A 87 7.001 1.723 -0.118 1.00 13.13 C ATOM 0 H ILE A 87 4.318 1.400 -2.979 1.00 74.34 H new ATOM 0 HA ILE A 87 2.344 2.167 -0.926 1.00 34.33 H new ATOM 0 HB ILE A 87 4.426 2.741 0.406 1.00 34.33 H new ATOM 0 HG12 ILE A 87 5.854 1.308 -1.866 1.00 45.24 H new ATOM 0 HG13 ILE A 87 5.992 3.013 -1.483 1.00 45.24 H new ATOM 0 HG21 ILE A 87 4.922 0.367 0.960 1.00 24.52 H new ATOM 0 HG22 ILE A 87 3.175 0.650 0.769 1.00 24.52 H new ATOM 0 HG23 ILE A 87 4.095 -0.145 -0.530 1.00 24.52 H new ATOM 0 HD11 ILE A 87 7.935 1.773 -0.677 1.00 13.13 H new ATOM 0 HD12 ILE A 87 7.022 2.454 0.690 1.00 13.13 H new ATOM 0 HD13 ILE A 87 6.882 0.724 0.300 1.00 13.13 H new ATOM 1001 N TYR A 88 2.433 4.618 -1.140 1.00 22.40 N ATOM 1002 CA TYR A 88 2.203 6.043 -1.390 1.00 53.41 C ATOM 1003 C TYR A 88 2.207 6.802 -0.062 1.00 53.04 C ATOM 1004 O TYR A 88 1.922 6.234 0.996 1.00 25.34 O ATOM 1005 CB TYR A 88 0.830 6.266 -2.086 1.00 35.43 C ATOM 1006 CG TYR A 88 0.744 5.861 -3.571 1.00 41.53 C ATOM 1007 CD1 TYR A 88 0.753 4.524 -3.965 1.00 35.44 C ATOM 1008 CD2 TYR A 88 0.608 6.825 -4.576 1.00 24.25 C ATOM 1009 CE1 TYR A 88 0.634 4.165 -5.294 1.00 74.42 C ATOM 1010 CE2 TYR A 88 0.477 6.469 -5.905 1.00 31.41 C ATOM 1011 CZ TYR A 88 0.494 5.136 -6.256 1.00 31.24 C ATOM 1012 OH TYR A 88 0.362 4.770 -7.579 1.00 12.14 O ATOM 0 H TYR A 88 1.825 4.239 -0.414 1.00 22.40 H new ATOM 0 HA TYR A 88 2.998 6.409 -2.040 1.00 53.41 H new ATOM 0 HB2 TYR A 88 0.072 5.709 -1.535 1.00 35.43 H new ATOM 0 HB3 TYR A 88 0.572 7.322 -2.004 1.00 35.43 H new ATOM 0 HD1 TYR A 88 0.855 3.753 -3.216 1.00 35.44 H new ATOM 0 HD2 TYR A 88 0.605 7.871 -4.307 1.00 24.25 H new ATOM 0 HE1 TYR A 88 0.651 3.123 -5.576 1.00 74.42 H new ATOM 0 HE2 TYR A 88 0.362 7.230 -6.663 1.00 31.41 H new ATOM 0 HH TYR A 88 0.271 5.573 -8.133 1.00 12.14 H new ATOM 1022 N LYS A 89 2.511 8.100 -0.147 1.00 14.34 N ATOM 1023 CA LYS A 89 2.436 9.037 0.980 1.00 30.03 C ATOM 1024 C LYS A 89 1.430 10.140 0.676 1.00 65.41 C ATOM 1025 O LYS A 89 1.296 10.536 -0.476 1.00 22.01 O ATOM 1026 CB LYS A 89 3.818 9.671 1.260 1.00 13.42 C ATOM 1027 CG LYS A 89 4.833 8.712 1.907 1.00 33.15 C ATOM 1028 CD LYS A 89 5.981 9.449 2.626 1.00 41.04 C ATOM 1029 CE LYS A 89 5.489 10.219 3.870 1.00 12.42 C ATOM 1030 NZ LYS A 89 6.610 10.795 4.645 1.00 10.30 N ATOM 0 H LYS A 89 2.821 8.538 -1.015 1.00 14.34 H new ATOM 0 HA LYS A 89 2.117 8.481 1.862 1.00 30.03 H new ATOM 0 HB2 LYS A 89 4.232 10.041 0.322 1.00 13.42 H new ATOM 0 HB3 LYS A 89 3.684 10.534 1.912 1.00 13.42 H new ATOM 0 HG2 LYS A 89 4.316 8.071 2.621 1.00 33.15 H new ATOM 0 HG3 LYS A 89 5.251 8.061 1.139 1.00 33.15 H new ATOM 0 HD2 LYS A 89 6.743 8.729 2.924 1.00 41.04 H new ATOM 0 HD3 LYS A 89 6.454 10.145 1.933 1.00 41.04 H new ATOM 0 HE2 LYS A 89 4.815 11.017 3.559 1.00 12.42 H new ATOM 0 HE3 LYS A 89 4.914 9.548 4.508 1.00 12.42 H new ATOM 0 HZ1 LYS A 89 6.236 11.303 5.471 1.00 10.30 H new ATOM 0 HZ2 LYS A 89 7.240 10.031 4.964 1.00 10.30 H new ATOM 0 HZ3 LYS A 89 7.144 11.456 4.045 1.00 10.30 H new ATOM 1044 N LYS A 90 0.757 10.665 1.710 1.00 54.22 N ATOM 1045 CA LYS A 90 -0.241 11.726 1.519 1.00 1.14 C ATOM 1046 C LYS A 90 0.465 13.086 1.385 1.00 32.12 C ATOM 1047 O LYS A 90 1.290 13.443 2.230 1.00 53.35 O ATOM 1048 CB LYS A 90 -1.286 11.775 2.676 1.00 55.11 C ATOM 1049 CG LYS A 90 -2.638 12.407 2.240 1.00 1.23 C ATOM 1050 CD LYS A 90 -3.532 12.868 3.409 1.00 13.34 C ATOM 1051 CE LYS A 90 -2.954 14.084 4.148 1.00 41.21 C ATOM 1052 NZ LYS A 90 -2.759 15.249 3.244 1.00 10.11 N ATOM 0 H LYS A 90 0.884 10.375 2.680 1.00 54.22 H new ATOM 0 HA LYS A 90 -0.788 11.500 0.603 1.00 1.14 H new ATOM 0 HB2 LYS A 90 -1.464 10.764 3.042 1.00 55.11 H new ATOM 0 HB3 LYS A 90 -0.874 12.347 3.508 1.00 55.11 H new ATOM 0 HG2 LYS A 90 -2.434 13.262 1.595 1.00 1.23 H new ATOM 0 HG3 LYS A 90 -3.189 11.681 1.642 1.00 1.23 H new ATOM 0 HD2 LYS A 90 -4.523 13.116 3.028 1.00 13.34 H new ATOM 0 HD3 LYS A 90 -3.657 12.045 4.113 1.00 13.34 H new ATOM 0 HE2 LYS A 90 -3.623 14.365 4.961 1.00 41.21 H new ATOM 0 HE3 LYS A 90 -2.000 13.813 4.600 1.00 41.21 H new ATOM 0 HZ1 LYS A 90 -2.682 16.118 3.810 1.00 10.11 H new ATOM 0 HZ2 LYS A 90 -1.888 15.117 2.691 1.00 10.11 H new ATOM 0 HZ3 LYS A 90 -3.570 15.327 2.598 1.00 10.11 H new ATOM 1066 N LYS A 91 0.142 13.803 0.304 1.00 51.21 N ATOM 1067 CA LYS A 91 0.629 15.158 0.030 1.00 75.12 C ATOM 1068 C LYS A 91 0.135 16.119 1.119 1.00 33.04 C ATOM 1069 O LYS A 91 -1.080 16.252 1.309 1.00 13.41 O ATOM 1070 CB LYS A 91 0.120 15.630 -1.358 1.00 70.12 C ATOM 1071 CG LYS A 91 0.554 14.734 -2.538 1.00 41.51 C ATOM 1072 CD LYS A 91 -0.039 15.203 -3.885 1.00 50.25 C ATOM 1073 CE LYS A 91 0.400 14.322 -5.073 1.00 13.21 C ATOM 1074 NZ LYS A 91 -0.238 14.751 -6.341 1.00 34.00 N ATOM 0 H LYS A 91 -0.480 13.448 -0.422 1.00 51.21 H new ATOM 0 HA LYS A 91 1.719 15.151 0.027 1.00 75.12 H new ATOM 0 HB2 LYS A 91 -0.969 15.677 -1.335 1.00 70.12 H new ATOM 0 HB3 LYS A 91 0.479 16.644 -1.537 1.00 70.12 H new ATOM 0 HG2 LYS A 91 1.642 14.729 -2.606 1.00 41.51 H new ATOM 0 HG3 LYS A 91 0.242 13.708 -2.345 1.00 41.51 H new ATOM 0 HD2 LYS A 91 -1.127 15.199 -3.818 1.00 50.25 H new ATOM 0 HD3 LYS A 91 0.265 16.233 -4.071 1.00 50.25 H new ATOM 0 HE2 LYS A 91 1.484 14.367 -5.178 1.00 13.21 H new ATOM 0 HE3 LYS A 91 0.142 13.283 -4.870 1.00 13.21 H new ATOM 0 HZ1 LYS A 91 0.041 14.105 -7.106 1.00 34.00 H new ATOM 0 HZ2 LYS A 91 -1.272 14.733 -6.233 1.00 34.00 H new ATOM 0 HZ3 LYS A 91 0.069 15.717 -6.575 1.00 34.00 H new