USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 630 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 17 SER OG : rot 73:sc= 0.725 USER MOD Set 1.2: A 48 THR OG1 : rot 70:sc= 0.47 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.145 (180deg=-0.69) USER MOD Single : A 1 MET N :NH3+ -129:sc= 0.143 (180deg=-0.0186) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -89:sc= 1.29 USER MOD Single : A 7 THR OG1 : rot -156:sc= 1.29 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.352 USER MOD Single : A 24 THR OG1 : rot 153:sc= 0.192 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0824 USER MOD Single : A 40 TYR OH : rot -149:sc=-0.00107 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 177:sc= -1.8 (180deg=-2.02) USER MOD Single : A 54 SER OG : rot 71:sc= 0.479 USER MOD Single : A 56 TYR OH : rot 130:sc= -0.027 USER MOD Single : A 59 SER OG : rot 36:sc= 1.27 USER MOD Single : A 70 THR OG1 : rot -53:sc= 0.89 USER MOD Single : A 79 ASN : amide:sc= -3.23! C(o=-3.2!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.874 10.562 -4.130 1.00 5.55 N ATOM 2 CA MET A 1 -16.890 10.139 -5.116 1.00 4.81 C ATOM 3 C MET A 1 -16.056 9.053 -4.502 1.00 4.08 C ATOM 4 O MET A 1 -16.041 8.893 -3.285 1.00 4.33 O ATOM 5 CB MET A 1 -15.960 11.297 -5.514 1.00 5.00 C ATOM 6 CG MET A 1 -16.642 12.493 -6.151 1.00 5.78 C ATOM 7 SD MET A 1 -15.472 13.808 -6.570 1.00 6.34 S ATOM 8 CE MET A 1 -14.451 12.978 -7.791 1.00 6.63 C ATOM 0 H1 MET A 1 -18.822 10.551 -4.558 1.00 5.55 H new ATOM 0 H2 MET A 1 -17.853 9.912 -3.318 1.00 5.55 H new ATOM 0 H3 MET A 1 -17.651 11.525 -3.808 1.00 5.55 H new ATOM 0 HA MET A 1 -17.413 9.794 -6.008 1.00 4.81 H new ATOM 0 HB2 MET A 1 -15.428 11.635 -4.625 1.00 5.00 H new ATOM 0 HB3 MET A 1 -15.211 10.916 -6.208 1.00 5.00 H new ATOM 0 HG2 MET A 1 -17.164 12.173 -7.053 1.00 5.78 H new ATOM 0 HG3 MET A 1 -17.396 12.885 -5.468 1.00 5.78 H new ATOM 0 HE1 MET A 1 -13.916 13.720 -8.383 1.00 6.63 H new ATOM 0 HE2 MET A 1 -13.734 12.331 -7.286 1.00 6.63 H new ATOM 0 HE3 MET A 1 -15.083 12.378 -8.446 1.00 6.63 H new ATOM 20 N ALA A 2 -15.355 8.323 -5.312 1.00 3.63 N ATOM 21 CA ALA A 2 -14.511 7.281 -4.816 1.00 3.34 C ATOM 22 C ALA A 2 -13.167 7.864 -4.481 1.00 2.29 C ATOM 23 O ALA A 2 -12.524 8.484 -5.335 1.00 2.60 O ATOM 24 CB ALA A 2 -14.365 6.163 -5.841 1.00 4.09 C ATOM 0 H ALA A 2 -15.351 8.430 -6.326 1.00 3.63 H new ATOM 0 HA ALA A 2 -14.960 6.851 -3.921 1.00 3.34 H new ATOM 0 HB1 ALA A 2 -13.718 5.383 -5.439 1.00 4.09 H new ATOM 0 HB2 ALA A 2 -15.346 5.742 -6.063 1.00 4.09 H new ATOM 0 HB3 ALA A 2 -13.926 6.563 -6.755 1.00 4.09 H new ATOM 30 N THR A 3 -12.770 7.734 -3.255 1.00 1.66 N ATOM 31 CA THR A 3 -11.476 8.180 -2.851 1.00 1.24 C ATOM 32 C THR A 3 -10.579 6.991 -2.959 1.00 1.06 C ATOM 33 O THR A 3 -10.679 6.026 -2.184 1.00 1.81 O ATOM 34 CB THR A 3 -11.520 8.724 -1.437 1.00 2.06 C ATOM 35 OG1 THR A 3 -12.693 9.561 -1.282 1.00 2.62 O ATOM 36 CG2 THR A 3 -10.285 9.562 -1.148 1.00 2.77 C ATOM 0 H THR A 3 -13.330 7.318 -2.511 1.00 1.66 H new ATOM 0 HA THR A 3 -11.112 8.994 -3.478 1.00 1.24 H new ATOM 0 HB THR A 3 -11.555 7.884 -0.743 1.00 2.06 H new ATOM 0 HG1 THR A 3 -12.725 9.913 -0.368 1.00 2.62 H new ATOM 0 HG21 THR A 3 -10.335 9.944 -0.128 1.00 2.77 H new ATOM 0 HG22 THR A 3 -9.393 8.946 -1.262 1.00 2.77 H new ATOM 0 HG23 THR A 3 -10.241 10.398 -1.846 1.00 2.77 H new ATOM 44 N LEU A 4 -9.760 7.032 -3.957 1.00 0.89 N ATOM 45 CA LEU A 4 -9.015 5.918 -4.349 1.00 0.69 C ATOM 46 C LEU A 4 -7.520 6.147 -4.122 1.00 0.63 C ATOM 47 O LEU A 4 -7.069 7.270 -3.921 1.00 0.87 O ATOM 48 CB LEU A 4 -9.298 5.682 -5.822 1.00 0.83 C ATOM 49 CG LEU A 4 -8.919 4.333 -6.344 1.00 1.14 C ATOM 50 CD1 LEU A 4 -9.815 3.261 -5.741 1.00 1.27 C ATOM 51 CD2 LEU A 4 -8.949 4.292 -7.855 1.00 1.51 C ATOM 0 H LEU A 4 -9.598 7.865 -4.524 1.00 0.89 H new ATOM 0 HA LEU A 4 -9.298 5.049 -3.755 1.00 0.69 H new ATOM 0 HB2 LEU A 4 -10.363 5.834 -5.998 1.00 0.83 H new ATOM 0 HB3 LEU A 4 -8.768 6.438 -6.401 1.00 0.83 H new ATOM 0 HG LEU A 4 -7.892 4.130 -6.041 1.00 1.14 H new ATOM 0 HD11 LEU A 4 -9.527 2.285 -6.131 1.00 1.27 H new ATOM 0 HD12 LEU A 4 -9.708 3.265 -4.656 1.00 1.27 H new ATOM 0 HD13 LEU A 4 -10.853 3.464 -6.004 1.00 1.27 H new ATOM 0 HD21 LEU A 4 -8.668 3.296 -8.198 1.00 1.51 H new ATOM 0 HD22 LEU A 4 -9.954 4.526 -8.205 1.00 1.51 H new ATOM 0 HD23 LEU A 4 -8.246 5.024 -8.253 1.00 1.51 H new ATOM 63 N LEU A 5 -6.787 5.070 -4.121 1.00 0.49 N ATOM 64 CA LEU A 5 -5.362 5.071 -3.984 1.00 0.44 C ATOM 65 C LEU A 5 -4.682 5.123 -5.329 1.00 0.39 C ATOM 66 O LEU A 5 -4.956 4.288 -6.204 1.00 0.42 O ATOM 67 CB LEU A 5 -4.937 3.793 -3.278 1.00 0.47 C ATOM 68 CG LEU A 5 -5.239 3.729 -1.805 1.00 0.53 C ATOM 69 CD1 LEU A 5 -5.054 2.319 -1.295 1.00 0.80 C ATOM 70 CD2 LEU A 5 -4.306 4.655 -1.080 1.00 0.79 C ATOM 0 H LEU A 5 -7.182 4.135 -4.219 1.00 0.49 H new ATOM 0 HA LEU A 5 -5.072 5.953 -3.412 1.00 0.44 H new ATOM 0 HB2 LEU A 5 -5.425 2.950 -3.767 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -3.864 3.663 -3.416 1.00 0.47 H new ATOM 0 HG LEU A 5 -6.273 4.029 -1.632 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -5.275 2.286 -0.228 1.00 0.80 H new ATOM 0 HD12 LEU A 5 -5.729 1.648 -1.827 1.00 0.80 H new ATOM 0 HD13 LEU A 5 -4.024 2.004 -1.462 1.00 0.80 H new ATOM 0 HD21 LEU A 5 -4.515 4.618 -0.011 1.00 0.79 H new ATOM 0 HD22 LEU A 5 -3.276 4.347 -1.260 1.00 0.79 H new ATOM 0 HD23 LEU A 5 -4.449 5.673 -1.443 1.00 0.79 H new ATOM 82 N THR A 6 -3.841 6.097 -5.510 1.00 0.38 N ATOM 83 CA THR A 6 -2.994 6.139 -6.664 1.00 0.40 C ATOM 84 C THR A 6 -1.643 5.577 -6.253 1.00 0.34 C ATOM 85 O THR A 6 -1.481 5.162 -5.085 1.00 0.30 O ATOM 86 CB THR A 6 -2.802 7.579 -7.182 1.00 0.51 C ATOM 87 OG1 THR A 6 -2.225 8.382 -6.137 1.00 0.56 O ATOM 88 CG2 THR A 6 -4.131 8.186 -7.618 1.00 0.63 C ATOM 0 H THR A 6 -3.723 6.880 -4.867 1.00 0.38 H new ATOM 0 HA THR A 6 -3.451 5.560 -7.466 1.00 0.40 H new ATOM 0 HB THR A 6 -2.139 7.554 -8.047 1.00 0.51 H new ATOM 0 HG1 THR A 6 -2.940 8.775 -5.594 1.00 0.56 H new ATOM 0 HG21 THR A 6 -3.966 9.201 -7.979 1.00 0.63 H new ATOM 0 HG22 THR A 6 -4.562 7.583 -8.417 1.00 0.63 H new ATOM 0 HG23 THR A 6 -4.816 8.209 -6.771 1.00 0.63 H new ATOM 96 N THR A 7 -0.690 5.563 -7.158 1.00 0.37 N ATOM 97 CA THR A 7 0.661 5.159 -6.843 1.00 0.37 C ATOM 98 C THR A 7 1.215 6.067 -5.718 1.00 0.35 C ATOM 99 O THR A 7 1.866 5.596 -4.778 1.00 0.34 O ATOM 100 CB THR A 7 1.558 5.280 -8.085 1.00 0.48 C ATOM 101 OG1 THR A 7 0.886 4.707 -9.225 1.00 0.61 O ATOM 102 CG2 THR A 7 2.861 4.535 -7.853 1.00 0.56 C ATOM 0 H THR A 7 -0.830 5.831 -8.132 1.00 0.37 H new ATOM 0 HA THR A 7 0.654 4.120 -6.514 1.00 0.37 H new ATOM 0 HB THR A 7 1.767 6.334 -8.271 1.00 0.48 H new ATOM 0 HG1 THR A 7 1.549 4.434 -9.893 1.00 0.61 H new ATOM 0 HG21 THR A 7 3.493 4.624 -8.736 1.00 0.56 H new ATOM 0 HG22 THR A 7 3.377 4.963 -6.993 1.00 0.56 H new ATOM 0 HG23 THR A 7 2.650 3.483 -7.663 1.00 0.56 H new ATOM 110 N ASP A 8 0.924 7.368 -5.829 1.00 0.43 N ATOM 111 CA ASP A 8 1.376 8.373 -4.858 1.00 0.50 C ATOM 112 C ASP A 8 0.760 8.167 -3.505 1.00 0.44 C ATOM 113 O ASP A 8 1.454 8.251 -2.489 1.00 0.46 O ATOM 114 CB ASP A 8 1.100 9.805 -5.324 1.00 0.67 C ATOM 115 CG ASP A 8 1.997 10.257 -6.438 1.00 1.08 C ATOM 116 OD1 ASP A 8 3.131 10.694 -6.171 1.00 1.26 O ATOM 117 OD2 ASP A 8 1.590 10.174 -7.613 1.00 1.65 O ATOM 0 H ASP A 8 0.369 7.754 -6.593 1.00 0.43 H new ATOM 0 HA ASP A 8 2.455 8.236 -4.781 1.00 0.50 H new ATOM 0 HB2 ASP A 8 0.063 9.878 -5.651 1.00 0.67 H new ATOM 0 HB3 ASP A 8 1.216 10.482 -4.478 1.00 0.67 H new ATOM 122 N ASP A 9 -0.536 7.876 -3.478 1.00 0.42 N ATOM 123 CA ASP A 9 -1.243 7.651 -2.203 1.00 0.42 C ATOM 124 C ASP A 9 -0.697 6.428 -1.536 1.00 0.40 C ATOM 125 O ASP A 9 -0.513 6.396 -0.320 1.00 0.45 O ATOM 126 CB ASP A 9 -2.749 7.424 -2.388 1.00 0.46 C ATOM 127 CG ASP A 9 -3.517 8.599 -2.886 1.00 0.84 C ATOM 128 OD1 ASP A 9 -3.954 9.433 -2.067 1.00 0.86 O ATOM 129 OD2 ASP A 9 -3.742 8.690 -4.099 1.00 1.41 O ATOM 0 H ASP A 9 -1.121 7.789 -4.309 1.00 0.42 H new ATOM 0 HA ASP A 9 -1.091 8.550 -1.606 1.00 0.42 H new ATOM 0 HB2 ASP A 9 -2.892 6.597 -3.084 1.00 0.46 H new ATOM 0 HB3 ASP A 9 -3.172 7.113 -1.433 1.00 0.46 H new ATOM 134 N LEU A 10 -0.424 5.427 -2.353 1.00 0.37 N ATOM 135 CA LEU A 10 0.068 4.166 -1.884 1.00 0.36 C ATOM 136 C LEU A 10 1.450 4.356 -1.278 1.00 0.36 C ATOM 137 O LEU A 10 1.652 4.074 -0.112 1.00 0.41 O ATOM 138 CB LEU A 10 0.137 3.180 -3.051 1.00 0.35 C ATOM 139 CG LEU A 10 0.313 1.723 -2.672 1.00 0.37 C ATOM 140 CD1 LEU A 10 -0.919 1.240 -1.931 1.00 0.48 C ATOM 141 CD2 LEU A 10 0.574 0.872 -3.905 1.00 0.37 C ATOM 0 H LEU A 10 -0.542 5.477 -3.365 1.00 0.37 H new ATOM 0 HA LEU A 10 -0.604 3.769 -1.123 1.00 0.36 H new ATOM 0 HB2 LEU A 10 -0.777 3.276 -3.638 1.00 0.35 H new ATOM 0 HB3 LEU A 10 0.964 3.470 -3.699 1.00 0.35 H new ATOM 0 HG LEU A 10 1.179 1.628 -2.017 1.00 0.37 H new ATOM 0 HD11 LEU A 10 -0.792 0.192 -1.659 1.00 0.48 H new ATOM 0 HD12 LEU A 10 -1.058 1.835 -1.029 1.00 0.48 H new ATOM 0 HD13 LEU A 10 -1.794 1.345 -2.573 1.00 0.48 H new ATOM 0 HD21 LEU A 10 0.697 -0.170 -3.609 1.00 0.37 H new ATOM 0 HD22 LEU A 10 -0.269 0.957 -4.591 1.00 0.37 H new ATOM 0 HD23 LEU A 10 1.481 1.218 -4.400 1.00 0.37 H new ATOM 153 N ARG A 11 2.362 4.912 -2.082 1.00 0.36 N ATOM 154 CA ARG A 11 3.770 5.149 -1.716 1.00 0.38 C ATOM 155 C ARG A 11 3.878 5.844 -0.364 1.00 0.39 C ATOM 156 O ARG A 11 4.640 5.417 0.512 1.00 0.41 O ATOM 157 CB ARG A 11 4.409 6.040 -2.779 1.00 0.42 C ATOM 158 CG ARG A 11 5.909 6.243 -2.640 1.00 0.52 C ATOM 159 CD ARG A 11 6.402 7.299 -3.615 1.00 0.71 C ATOM 160 NE ARG A 11 6.010 7.003 -5.011 1.00 1.21 N ATOM 161 CZ ARG A 11 5.325 7.859 -5.795 1.00 1.60 C ATOM 162 NH1 ARG A 11 5.117 9.103 -5.390 1.00 1.92 N ATOM 163 NH2 ARG A 11 4.918 7.476 -7.003 1.00 2.46 N ATOM 0 H ARG A 11 2.140 5.219 -3.029 1.00 0.36 H new ATOM 0 HA ARG A 11 4.280 4.188 -1.653 1.00 0.38 H new ATOM 0 HB2 ARG A 11 4.207 5.610 -3.760 1.00 0.42 H new ATOM 0 HB3 ARG A 11 3.923 7.015 -2.752 1.00 0.42 H new ATOM 0 HG2 ARG A 11 6.147 6.544 -1.620 1.00 0.52 H new ATOM 0 HG3 ARG A 11 6.427 5.302 -2.824 1.00 0.52 H new ATOM 0 HD2 ARG A 11 6.002 8.271 -3.326 1.00 0.71 H new ATOM 0 HD3 ARG A 11 7.488 7.369 -3.552 1.00 0.71 H new ATOM 0 HE ARG A 11 6.273 6.099 -5.403 1.00 1.21 H new ATOM 0 HH11 ARG A 11 5.475 9.412 -4.486 1.00 1.92 H new ATOM 0 HH12 ARG A 11 4.599 9.752 -5.982 1.00 1.92 H new ATOM 0 HH21 ARG A 11 5.124 6.534 -7.336 1.00 2.46 H new ATOM 0 HH22 ARG A 11 4.400 8.124 -7.596 1.00 2.46 H new ATOM 177 N ARG A 12 3.087 6.896 -0.214 1.00 0.42 N ATOM 178 CA ARG A 12 3.058 7.723 0.982 1.00 0.47 C ATOM 179 C ARG A 12 2.759 6.894 2.212 1.00 0.43 C ATOM 180 O ARG A 12 3.466 6.982 3.215 1.00 0.48 O ATOM 181 CB ARG A 12 1.995 8.792 0.809 1.00 0.60 C ATOM 182 CG ARG A 12 1.934 9.835 1.908 1.00 1.18 C ATOM 183 CD ARG A 12 0.909 10.890 1.555 1.00 1.47 C ATOM 184 NE ARG A 12 1.213 11.494 0.247 1.00 2.25 N ATOM 185 CZ ARG A 12 0.364 11.615 -0.775 1.00 2.83 C ATOM 186 NH1 ARG A 12 -0.917 11.335 -0.614 1.00 2.60 N ATOM 187 NH2 ARG A 12 0.804 12.070 -1.943 1.00 3.93 N ATOM 0 H ARG A 12 2.435 7.204 -0.935 1.00 0.42 H new ATOM 0 HA ARG A 12 4.037 8.182 1.120 1.00 0.47 H new ATOM 0 HB2 ARG A 12 2.166 9.299 -0.141 1.00 0.60 H new ATOM 0 HB3 ARG A 12 1.022 8.305 0.740 1.00 0.60 H new ATOM 0 HG2 ARG A 12 1.673 9.364 2.856 1.00 1.18 H new ATOM 0 HG3 ARG A 12 2.913 10.296 2.040 1.00 1.18 H new ATOM 0 HD2 ARG A 12 -0.086 10.445 1.533 1.00 1.47 H new ATOM 0 HD3 ARG A 12 0.896 11.663 2.324 1.00 1.47 H new ATOM 0 HE ARG A 12 2.158 11.852 0.110 1.00 2.25 H new ATOM 0 HH11 ARG A 12 -1.261 11.025 0.295 1.00 2.60 H new ATOM 0 HH12 ARG A 12 -1.562 11.429 -1.398 1.00 2.60 H new ATOM 0 HH21 ARG A 12 1.786 12.324 -2.054 1.00 3.93 H new ATOM 0 HH22 ARG A 12 0.160 12.165 -2.729 1.00 3.93 H new ATOM 201 N ALA A 13 1.756 6.036 2.091 1.00 0.40 N ATOM 202 CA ALA A 13 1.293 5.226 3.194 1.00 0.42 C ATOM 203 C ALA A 13 2.376 4.276 3.690 1.00 0.41 C ATOM 204 O ALA A 13 2.455 4.009 4.895 1.00 0.50 O ATOM 205 CB ALA A 13 0.033 4.471 2.815 1.00 0.45 C ATOM 0 H ALA A 13 1.244 5.886 1.222 1.00 0.40 H new ATOM 0 HA ALA A 13 1.053 5.898 4.018 1.00 0.42 H new ATOM 0 HB1 ALA A 13 -0.298 3.868 3.660 1.00 0.45 H new ATOM 0 HB2 ALA A 13 -0.750 5.181 2.547 1.00 0.45 H new ATOM 0 HB3 ALA A 13 0.240 3.821 1.965 1.00 0.45 H new ATOM 211 N LEU A 14 3.211 3.772 2.772 1.00 0.38 N ATOM 212 CA LEU A 14 4.332 2.927 3.152 1.00 0.46 C ATOM 213 C LEU A 14 5.305 3.734 4.005 1.00 0.54 C ATOM 214 O LEU A 14 5.569 3.393 5.174 1.00 0.69 O ATOM 215 CB LEU A 14 5.098 2.389 1.907 1.00 0.48 C ATOM 216 CG LEU A 14 4.499 1.224 1.079 1.00 0.54 C ATOM 217 CD1 LEU A 14 4.295 -0.018 1.910 1.00 1.21 C ATOM 218 CD2 LEU A 14 3.230 1.597 0.362 1.00 1.44 C ATOM 0 H LEU A 14 3.126 3.938 1.769 1.00 0.38 H new ATOM 0 HA LEU A 14 3.934 2.078 3.708 1.00 0.46 H new ATOM 0 HB2 LEU A 14 5.245 3.229 1.228 1.00 0.48 H new ATOM 0 HB3 LEU A 14 6.086 2.074 2.244 1.00 0.48 H new ATOM 0 HG LEU A 14 5.243 1.003 0.314 1.00 0.54 H new ATOM 0 HD11 LEU A 14 3.874 -0.807 1.287 1.00 1.21 H new ATOM 0 HD12 LEU A 14 5.252 -0.347 2.314 1.00 1.21 H new ATOM 0 HD13 LEU A 14 3.611 0.201 2.730 1.00 1.21 H new ATOM 0 HD21 LEU A 14 2.863 0.737 -0.199 1.00 1.44 H new ATOM 0 HD22 LEU A 14 2.478 1.904 1.089 1.00 1.44 H new ATOM 0 HD23 LEU A 14 3.428 2.420 -0.324 1.00 1.44 H new ATOM 230 N VAL A 15 5.773 4.841 3.428 1.00 0.53 N ATOM 231 CA VAL A 15 6.788 5.711 4.029 1.00 0.63 C ATOM 232 C VAL A 15 6.373 6.164 5.432 1.00 0.66 C ATOM 233 O VAL A 15 7.149 6.017 6.397 1.00 0.80 O ATOM 234 CB VAL A 15 7.054 6.954 3.128 1.00 0.67 C ATOM 235 CG1 VAL A 15 8.128 7.851 3.728 1.00 0.76 C ATOM 236 CG2 VAL A 15 7.463 6.523 1.726 1.00 0.71 C ATOM 0 H VAL A 15 5.453 5.165 2.515 1.00 0.53 H new ATOM 0 HA VAL A 15 7.707 5.131 4.113 1.00 0.63 H new ATOM 0 HB VAL A 15 6.126 7.522 3.068 1.00 0.67 H new ATOM 0 HG11 VAL A 15 8.291 8.709 3.076 1.00 0.76 H new ATOM 0 HG12 VAL A 15 7.806 8.197 4.710 1.00 0.76 H new ATOM 0 HG13 VAL A 15 9.057 7.290 3.828 1.00 0.76 H new ATOM 0 HG21 VAL A 15 7.644 7.405 1.112 1.00 0.71 H new ATOM 0 HG22 VAL A 15 8.373 5.925 1.780 1.00 0.71 H new ATOM 0 HG23 VAL A 15 6.665 5.929 1.281 1.00 0.71 H new ATOM 246 N GLU A 16 5.149 6.676 5.546 1.00 0.62 N ATOM 247 CA GLU A 16 4.620 7.189 6.814 1.00 0.71 C ATOM 248 C GLU A 16 4.555 6.102 7.901 1.00 0.74 C ATOM 249 O GLU A 16 4.695 6.401 9.084 1.00 0.89 O ATOM 250 CB GLU A 16 3.223 7.794 6.627 1.00 0.79 C ATOM 251 CG GLU A 16 3.147 8.948 5.639 1.00 0.87 C ATOM 252 CD GLU A 16 1.750 9.520 5.533 1.00 1.20 C ATOM 253 OE1 GLU A 16 0.871 8.879 4.938 1.00 2.05 O ATOM 254 OE2 GLU A 16 1.505 10.623 6.078 1.00 1.38 O ATOM 0 H GLU A 16 4.496 6.748 4.766 1.00 0.62 H new ATOM 0 HA GLU A 16 5.313 7.964 7.142 1.00 0.71 H new ATOM 0 HB2 GLU A 16 2.545 7.008 6.296 1.00 0.79 H new ATOM 0 HB3 GLU A 16 2.861 8.140 7.595 1.00 0.79 H new ATOM 0 HG2 GLU A 16 3.837 9.734 5.947 1.00 0.87 H new ATOM 0 HG3 GLU A 16 3.473 8.605 4.657 1.00 0.87 H new ATOM 261 N SER A 17 4.363 4.861 7.502 1.00 0.68 N ATOM 262 CA SER A 17 4.238 3.772 8.450 1.00 0.77 C ATOM 263 C SER A 17 5.592 3.298 8.958 1.00 0.89 C ATOM 264 O SER A 17 5.773 3.053 10.155 1.00 1.15 O ATOM 265 CB SER A 17 3.462 2.623 7.824 1.00 0.73 C ATOM 266 OG SER A 17 2.191 3.081 7.392 1.00 1.39 O ATOM 0 H SER A 17 4.290 4.581 6.524 1.00 0.68 H new ATOM 0 HA SER A 17 3.688 4.144 9.314 1.00 0.77 H new ATOM 0 HB2 SER A 17 4.018 2.214 6.980 1.00 0.73 H new ATOM 0 HB3 SER A 17 3.342 1.817 8.547 1.00 0.73 H new ATOM 0 HG SER A 17 2.298 3.637 6.592 1.00 1.39 H new ATOM 272 N ALA A 18 6.543 3.180 8.066 1.00 0.82 N ATOM 273 CA ALA A 18 7.856 2.722 8.453 1.00 1.03 C ATOM 274 C ALA A 18 8.605 3.822 9.194 1.00 1.22 C ATOM 275 O ALA A 18 9.375 3.558 10.124 1.00 1.58 O ATOM 276 CB ALA A 18 8.625 2.248 7.241 1.00 1.03 C ATOM 0 H ALA A 18 6.436 3.392 7.074 1.00 0.82 H new ATOM 0 HA ALA A 18 7.750 1.876 9.133 1.00 1.03 H new ATOM 0 HB1 ALA A 18 9.613 1.906 7.548 1.00 1.03 H new ATOM 0 HB2 ALA A 18 8.087 1.427 6.767 1.00 1.03 H new ATOM 0 HB3 ALA A 18 8.730 3.070 6.532 1.00 1.03 H new ATOM 282 N GLY A 19 8.334 5.061 8.816 1.00 1.23 N ATOM 283 CA GLY A 19 8.990 6.184 9.439 1.00 1.56 C ATOM 284 C GLY A 19 10.312 6.450 8.798 1.00 1.74 C ATOM 285 O GLY A 19 11.222 7.038 9.407 1.00 2.32 O ATOM 0 H GLY A 19 7.667 5.307 8.084 1.00 1.23 H new ATOM 0 HA2 GLY A 19 8.358 7.069 9.360 1.00 1.56 H new ATOM 0 HA3 GLY A 19 9.130 5.985 10.502 1.00 1.56 H new ATOM 289 N GLU A 20 10.406 6.042 7.565 1.00 2.01 N ATOM 290 CA GLU A 20 11.614 6.135 6.804 1.00 2.53 C ATOM 291 C GLU A 20 11.930 7.556 6.436 1.00 2.51 C ATOM 292 O GLU A 20 11.035 8.327 6.069 1.00 3.17 O ATOM 293 CB GLU A 20 11.494 5.320 5.528 1.00 3.47 C ATOM 294 CG GLU A 20 11.311 3.841 5.748 1.00 4.03 C ATOM 295 CD GLU A 20 12.429 3.256 6.555 1.00 4.59 C ATOM 296 OE1 GLU A 20 13.544 3.118 6.035 1.00 4.85 O ATOM 297 OE2 GLU A 20 12.205 2.893 7.729 1.00 5.17 O ATOM 0 H GLU A 20 9.628 5.627 7.052 1.00 2.01 H new ATOM 0 HA GLU A 20 12.418 5.746 7.428 1.00 2.53 H new ATOM 0 HB2 GLU A 20 10.650 5.696 4.949 1.00 3.47 H new ATOM 0 HB3 GLU A 20 12.389 5.477 4.926 1.00 3.47 H new ATOM 0 HG2 GLU A 20 10.364 3.664 6.257 1.00 4.03 H new ATOM 0 HG3 GLU A 20 11.255 3.334 4.784 1.00 4.03 H new ATOM 304 N THR A 21 13.172 7.910 6.583 1.00 2.53 N ATOM 305 CA THR A 21 13.656 9.160 6.095 1.00 3.19 C ATOM 306 C THR A 21 13.835 9.013 4.590 1.00 3.12 C ATOM 307 O THR A 21 13.053 9.547 3.798 1.00 3.48 O ATOM 308 CB THR A 21 14.990 9.531 6.788 1.00 4.10 C ATOM 309 OG1 THR A 21 15.872 8.391 6.802 1.00 4.58 O ATOM 310 CG2 THR A 21 14.747 10.012 8.211 1.00 4.86 C ATOM 0 H THR A 21 13.877 7.337 7.046 1.00 2.53 H new ATOM 0 HA THR A 21 12.954 9.965 6.313 1.00 3.19 H new ATOM 0 HB THR A 21 15.454 10.341 6.224 1.00 4.10 H new ATOM 0 HG1 THR A 21 16.714 8.634 7.240 1.00 4.58 H new ATOM 0 HG21 THR A 21 15.699 10.266 8.677 1.00 4.86 H new ATOM 0 HG22 THR A 21 14.105 10.893 8.193 1.00 4.86 H new ATOM 0 HG23 THR A 21 14.262 9.222 8.784 1.00 4.86 H new ATOM 318 N ASP A 22 14.830 8.266 4.213 1.00 3.06 N ATOM 319 CA ASP A 22 15.081 7.952 2.817 1.00 3.18 C ATOM 320 C ASP A 22 14.041 6.949 2.324 1.00 2.90 C ATOM 321 O ASP A 22 13.224 7.269 1.459 1.00 3.34 O ATOM 322 CB ASP A 22 16.487 7.391 2.631 1.00 3.66 C ATOM 323 CG ASP A 22 16.777 7.025 1.195 1.00 4.04 C ATOM 324 OD1 ASP A 22 17.160 7.897 0.416 1.00 4.28 O ATOM 325 OD2 ASP A 22 16.606 5.851 0.825 1.00 4.50 O ATOM 0 H ASP A 22 15.500 7.850 4.860 1.00 3.06 H new ATOM 0 HA ASP A 22 15.004 8.869 2.232 1.00 3.18 H new ATOM 0 HB2 ASP A 22 17.216 8.127 2.970 1.00 3.66 H new ATOM 0 HB3 ASP A 22 16.609 6.509 3.259 1.00 3.66 H new ATOM 330 N GLY A 23 14.067 5.757 2.907 1.00 2.71 N ATOM 331 CA GLY A 23 13.110 4.709 2.590 1.00 2.74 C ATOM 332 C GLY A 23 13.185 4.206 1.207 1.00 2.39 C ATOM 333 O GLY A 23 12.150 3.859 0.630 1.00 2.77 O ATOM 0 H GLY A 23 14.753 5.491 3.613 1.00 2.71 H new ATOM 0 HA2 GLY A 23 13.265 3.875 3.275 1.00 2.74 H new ATOM 0 HA3 GLY A 23 12.104 5.087 2.771 1.00 2.74 H new ATOM 337 N THR A 24 14.393 4.166 0.664 1.00 2.07 N ATOM 338 CA THR A 24 14.630 3.652 -0.659 1.00 1.91 C ATOM 339 C THR A 24 14.124 4.675 -1.718 1.00 1.88 C ATOM 340 O THR A 24 13.280 5.536 -1.420 1.00 2.57 O ATOM 341 CB THR A 24 13.945 2.242 -0.819 1.00 2.18 C ATOM 342 OG1 THR A 24 14.405 1.332 0.221 1.00 2.87 O ATOM 343 CG2 THR A 24 14.225 1.628 -2.152 1.00 2.46 C ATOM 0 H THR A 24 15.235 4.493 1.139 1.00 2.07 H new ATOM 0 HA THR A 24 15.699 3.514 -0.818 1.00 1.91 H new ATOM 0 HB THR A 24 12.871 2.403 -0.731 1.00 2.18 H new ATOM 0 HG1 THR A 24 13.714 0.659 0.396 1.00 2.87 H new ATOM 0 HG21 THR A 24 13.733 0.658 -2.216 1.00 2.46 H new ATOM 0 HG22 THR A 24 13.847 2.280 -2.939 1.00 2.46 H new ATOM 0 HG23 THR A 24 15.300 1.498 -2.274 1.00 2.46 H new ATOM 351 N ASP A 25 14.683 4.654 -2.905 1.00 1.70 N ATOM 352 CA ASP A 25 14.167 5.497 -3.969 1.00 1.79 C ATOM 353 C ASP A 25 12.862 4.890 -4.440 1.00 1.40 C ATOM 354 O ASP A 25 12.847 3.917 -5.200 1.00 1.51 O ATOM 355 CB ASP A 25 15.161 5.626 -5.122 1.00 2.34 C ATOM 356 CG ASP A 25 14.664 6.544 -6.219 1.00 2.77 C ATOM 357 OD1 ASP A 25 14.724 7.775 -6.049 1.00 3.23 O ATOM 358 OD2 ASP A 25 14.189 6.041 -7.252 1.00 3.17 O ATOM 0 H ASP A 25 15.482 4.074 -3.161 1.00 1.70 H new ATOM 0 HA ASP A 25 14.005 6.507 -3.594 1.00 1.79 H new ATOM 0 HB2 ASP A 25 16.109 6.004 -4.739 1.00 2.34 H new ATOM 0 HB3 ASP A 25 15.357 4.639 -5.540 1.00 2.34 H new ATOM 363 N LEU A 26 11.777 5.406 -3.924 1.00 1.16 N ATOM 364 CA LEU A 26 10.483 4.813 -4.152 1.00 0.93 C ATOM 365 C LEU A 26 9.618 5.744 -4.998 1.00 0.82 C ATOM 366 O LEU A 26 8.445 5.455 -5.282 1.00 0.80 O ATOM 367 CB LEU A 26 9.826 4.544 -2.786 1.00 0.99 C ATOM 368 CG LEU A 26 8.694 3.527 -2.760 1.00 0.82 C ATOM 369 CD1 LEU A 26 9.227 2.164 -3.157 1.00 0.95 C ATOM 370 CD2 LEU A 26 8.062 3.466 -1.378 1.00 1.03 C ATOM 0 H LEU A 26 11.763 6.241 -3.339 1.00 1.16 H new ATOM 0 HA LEU A 26 10.589 3.875 -4.697 1.00 0.93 H new ATOM 0 HB2 LEU A 26 10.600 4.209 -2.096 1.00 0.99 H new ATOM 0 HB3 LEU A 26 9.443 5.489 -2.401 1.00 0.99 H new ATOM 0 HG LEU A 26 7.927 3.833 -3.471 1.00 0.82 H new ATOM 0 HD11 LEU A 26 8.416 1.436 -3.138 1.00 0.95 H new ATOM 0 HD12 LEU A 26 9.645 2.215 -4.162 1.00 0.95 H new ATOM 0 HD13 LEU A 26 10.004 1.859 -2.456 1.00 0.95 H new ATOM 0 HD21 LEU A 26 7.255 2.734 -1.379 1.00 1.03 H new ATOM 0 HD22 LEU A 26 8.815 3.175 -0.646 1.00 1.03 H new ATOM 0 HD23 LEU A 26 7.662 4.446 -1.117 1.00 1.03 H new ATOM 382 N SER A 27 10.202 6.846 -5.402 1.00 0.90 N ATOM 383 CA SER A 27 9.534 7.842 -6.187 1.00 0.92 C ATOM 384 C SER A 27 9.318 7.376 -7.634 1.00 0.91 C ATOM 385 O SER A 27 10.243 7.365 -8.454 1.00 1.08 O ATOM 386 CB SER A 27 10.323 9.141 -6.095 1.00 1.15 C ATOM 387 OG SER A 27 11.720 8.864 -6.111 1.00 1.46 O ATOM 0 H SER A 27 11.173 7.075 -5.188 1.00 0.90 H new ATOM 0 HA SER A 27 8.533 8.014 -5.790 1.00 0.92 H new ATOM 0 HB2 SER A 27 10.064 9.794 -6.929 1.00 1.15 H new ATOM 0 HB3 SER A 27 10.060 9.672 -5.180 1.00 1.15 H new ATOM 0 HG SER A 27 12.221 9.704 -6.053 1.00 1.46 H new ATOM 393 N GLY A 28 8.113 6.939 -7.897 1.00 0.93 N ATOM 394 CA GLY A 28 7.729 6.452 -9.190 1.00 0.99 C ATOM 395 C GLY A 28 6.715 5.356 -9.022 1.00 0.85 C ATOM 396 O GLY A 28 6.161 5.184 -7.905 1.00 1.02 O ATOM 0 H GLY A 28 7.363 6.913 -7.206 1.00 0.93 H new ATOM 0 HA2 GLY A 28 7.311 7.262 -9.788 1.00 0.99 H new ATOM 0 HA3 GLY A 28 8.602 6.078 -9.725 1.00 0.99 H new ATOM 400 N ASP A 29 6.433 4.635 -10.067 1.00 0.70 N ATOM 401 CA ASP A 29 5.521 3.514 -9.987 1.00 0.64 C ATOM 402 C ASP A 29 6.296 2.291 -9.641 1.00 0.55 C ATOM 403 O ASP A 29 6.905 1.668 -10.495 1.00 0.74 O ATOM 404 CB ASP A 29 4.732 3.294 -11.286 1.00 0.80 C ATOM 405 CG ASP A 29 3.766 4.407 -11.582 1.00 1.29 C ATOM 406 OD1 ASP A 29 4.157 5.384 -12.234 1.00 2.07 O ATOM 407 OD2 ASP A 29 2.591 4.319 -11.174 1.00 1.68 O ATOM 0 H ASP A 29 6.821 4.799 -10.996 1.00 0.70 H new ATOM 0 HA ASP A 29 4.785 3.734 -9.214 1.00 0.64 H new ATOM 0 HB2 ASP A 29 5.431 3.196 -12.117 1.00 0.80 H new ATOM 0 HB3 ASP A 29 4.185 2.354 -11.217 1.00 0.80 H new ATOM 412 N PHE A 30 6.275 1.954 -8.382 1.00 0.39 N ATOM 413 CA PHE A 30 7.065 0.858 -7.847 1.00 0.34 C ATOM 414 C PHE A 30 6.262 -0.437 -7.801 1.00 0.31 C ATOM 415 O PHE A 30 6.620 -1.363 -7.111 1.00 0.31 O ATOM 416 CB PHE A 30 7.598 1.230 -6.441 1.00 0.35 C ATOM 417 CG PHE A 30 6.541 1.435 -5.363 1.00 0.33 C ATOM 418 CD1 PHE A 30 5.756 2.580 -5.362 1.00 0.39 C ATOM 419 CD2 PHE A 30 6.326 0.487 -4.371 1.00 0.34 C ATOM 420 CE1 PHE A 30 4.785 2.779 -4.400 1.00 0.44 C ATOM 421 CE2 PHE A 30 5.357 0.683 -3.406 1.00 0.38 C ATOM 422 CZ PHE A 30 4.636 1.788 -3.364 1.00 0.42 C ATOM 0 H PHE A 30 5.706 2.432 -7.683 1.00 0.39 H new ATOM 0 HA PHE A 30 7.912 0.689 -8.512 1.00 0.34 H new ATOM 0 HB2 PHE A 30 8.278 0.444 -6.112 1.00 0.35 H new ATOM 0 HB3 PHE A 30 8.185 2.145 -6.526 1.00 0.35 H new ATOM 0 HD1 PHE A 30 5.907 3.328 -6.126 1.00 0.39 H new ATOM 0 HD2 PHE A 30 6.923 -0.413 -4.354 1.00 0.34 H new ATOM 0 HE1 PHE A 30 4.154 3.655 -4.423 1.00 0.44 H new ATOM 0 HE2 PHE A 30 5.185 -0.087 -2.668 1.00 0.38 H new ATOM 0 HZ PHE A 30 3.937 1.949 -2.556 1.00 0.42 H new ATOM 432 N LEU A 31 5.188 -0.482 -8.570 1.00 0.31 N ATOM 433 CA LEU A 31 4.278 -1.634 -8.644 1.00 0.31 C ATOM 434 C LEU A 31 4.977 -2.973 -8.962 1.00 0.31 C ATOM 435 O LEU A 31 4.461 -4.045 -8.608 1.00 0.35 O ATOM 436 CB LEU A 31 3.145 -1.380 -9.636 1.00 0.33 C ATOM 437 CG LEU A 31 2.258 -0.158 -9.360 1.00 0.34 C ATOM 438 CD1 LEU A 31 1.124 -0.109 -10.352 1.00 0.39 C ATOM 439 CD2 LEU A 31 1.706 -0.185 -7.946 1.00 0.32 C ATOM 0 H LEU A 31 4.910 0.291 -9.175 1.00 0.31 H new ATOM 0 HA LEU A 31 3.866 -1.737 -7.640 1.00 0.31 H new ATOM 0 HB2 LEU A 31 3.579 -1.270 -10.630 1.00 0.33 H new ATOM 0 HB3 LEU A 31 2.509 -2.265 -9.662 1.00 0.33 H new ATOM 0 HG LEU A 31 2.873 0.735 -9.467 1.00 0.34 H new ATOM 0 HD11 LEU A 31 0.500 0.761 -10.149 1.00 0.39 H new ATOM 0 HD12 LEU A 31 1.527 -0.038 -11.362 1.00 0.39 H new ATOM 0 HD13 LEU A 31 0.524 -1.015 -10.264 1.00 0.39 H new ATOM 0 HD21 LEU A 31 1.082 0.694 -7.782 1.00 0.32 H new ATOM 0 HD22 LEU A 31 1.108 -1.086 -7.806 1.00 0.32 H new ATOM 0 HD23 LEU A 31 2.531 -0.182 -7.233 1.00 0.32 H new ATOM 451 N ASP A 32 6.131 -2.898 -9.614 1.00 0.31 N ATOM 452 CA ASP A 32 6.887 -4.084 -10.031 1.00 0.37 C ATOM 453 C ASP A 32 7.960 -4.438 -8.995 1.00 0.37 C ATOM 454 O ASP A 32 8.448 -5.583 -8.936 1.00 0.45 O ATOM 455 CB ASP A 32 7.520 -3.825 -11.416 1.00 0.48 C ATOM 456 CG ASP A 32 8.306 -4.994 -11.975 1.00 1.29 C ATOM 457 OD1 ASP A 32 7.684 -6.029 -12.341 1.00 2.04 O ATOM 458 OD2 ASP A 32 9.543 -4.890 -12.105 1.00 1.83 O ATOM 0 H ASP A 32 6.573 -2.016 -9.871 1.00 0.31 H new ATOM 0 HA ASP A 32 6.209 -4.934 -10.103 1.00 0.37 H new ATOM 0 HB2 ASP A 32 6.730 -3.565 -12.120 1.00 0.48 H new ATOM 0 HB3 ASP A 32 8.180 -2.961 -11.344 1.00 0.48 H new ATOM 463 N LEU A 33 8.301 -3.469 -8.172 1.00 0.35 N ATOM 464 CA LEU A 33 9.284 -3.644 -7.117 1.00 0.37 C ATOM 465 C LEU A 33 8.649 -4.321 -5.933 1.00 0.34 C ATOM 466 O LEU A 33 7.636 -3.884 -5.436 1.00 0.40 O ATOM 467 CB LEU A 33 9.890 -2.306 -6.700 1.00 0.41 C ATOM 468 CG LEU A 33 10.690 -1.582 -7.777 1.00 0.51 C ATOM 469 CD1 LEU A 33 11.220 -0.260 -7.246 1.00 1.37 C ATOM 470 CD2 LEU A 33 11.829 -2.464 -8.266 1.00 1.27 C ATOM 0 H LEU A 33 7.903 -2.531 -8.214 1.00 0.35 H new ATOM 0 HA LEU A 33 10.089 -4.271 -7.500 1.00 0.37 H new ATOM 0 HB2 LEU A 33 9.085 -1.650 -6.368 1.00 0.41 H new ATOM 0 HB3 LEU A 33 10.540 -2.473 -5.841 1.00 0.41 H new ATOM 0 HG LEU A 33 10.033 -1.370 -8.620 1.00 0.51 H new ATOM 0 HD11 LEU A 33 11.789 0.244 -8.027 1.00 1.37 H new ATOM 0 HD12 LEU A 33 10.385 0.371 -6.941 1.00 1.37 H new ATOM 0 HD13 LEU A 33 11.867 -0.445 -6.389 1.00 1.37 H new ATOM 0 HD21 LEU A 33 12.393 -1.936 -9.035 1.00 1.27 H new ATOM 0 HD22 LEU A 33 12.488 -2.703 -7.432 1.00 1.27 H new ATOM 0 HD23 LEU A 33 11.422 -3.386 -8.682 1.00 1.27 H new ATOM 482 N ARG A 34 9.264 -5.369 -5.476 1.00 0.33 N ATOM 483 CA ARG A 34 8.724 -6.171 -4.397 1.00 0.34 C ATOM 484 C ARG A 34 8.914 -5.458 -3.078 1.00 0.29 C ATOM 485 O ARG A 34 9.831 -4.644 -2.935 1.00 0.34 O ATOM 486 CB ARG A 34 9.416 -7.548 -4.336 1.00 0.47 C ATOM 487 CG ARG A 34 9.163 -8.486 -5.521 1.00 0.61 C ATOM 488 CD ARG A 34 9.688 -7.950 -6.844 1.00 1.10 C ATOM 489 NE ARG A 34 11.122 -7.617 -6.790 1.00 1.91 N ATOM 490 CZ ARG A 34 11.780 -6.903 -7.715 1.00 3.03 C ATOM 491 NH1 ARG A 34 11.127 -6.390 -8.752 1.00 3.63 N ATOM 492 NH2 ARG A 34 13.070 -6.656 -7.564 1.00 3.94 N ATOM 0 H ARG A 34 10.159 -5.701 -5.836 1.00 0.33 H new ATOM 0 HA ARG A 34 7.661 -6.320 -4.585 1.00 0.34 H new ATOM 0 HB2 ARG A 34 10.491 -7.388 -4.249 1.00 0.47 H new ATOM 0 HB3 ARG A 34 9.095 -8.053 -3.425 1.00 0.47 H new ATOM 0 HG2 ARG A 34 9.631 -9.449 -5.317 1.00 0.61 H new ATOM 0 HG3 ARG A 34 8.091 -8.664 -5.610 1.00 0.61 H new ATOM 0 HD2 ARG A 34 9.520 -8.692 -7.625 1.00 1.10 H new ATOM 0 HD3 ARG A 34 9.122 -7.061 -7.122 1.00 1.10 H new ATOM 0 HE ARG A 34 11.655 -7.955 -5.988 1.00 1.91 H new ATOM 0 HH11 ARG A 34 10.122 -6.539 -8.846 1.00 3.63 H new ATOM 0 HH12 ARG A 34 11.630 -5.847 -9.454 1.00 3.63 H new ATOM 0 HH21 ARG A 34 13.564 -7.008 -6.744 1.00 3.94 H new ATOM 0 HH22 ARG A 34 13.571 -6.113 -8.267 1.00 3.94 H new ATOM 506 N PHE A 35 8.084 -5.772 -2.113 1.00 0.25 N ATOM 507 CA PHE A 35 8.181 -5.139 -0.814 1.00 0.24 C ATOM 508 C PHE A 35 9.471 -5.552 -0.116 1.00 0.27 C ATOM 509 O PHE A 35 10.178 -4.710 0.420 1.00 0.29 O ATOM 510 CB PHE A 35 6.959 -5.420 0.063 1.00 0.26 C ATOM 511 CG PHE A 35 5.664 -4.962 -0.538 1.00 0.26 C ATOM 512 CD1 PHE A 35 5.332 -3.617 -0.573 1.00 0.32 C ATOM 513 CD2 PHE A 35 4.778 -5.875 -1.061 1.00 0.27 C ATOM 514 CE1 PHE A 35 4.135 -3.204 -1.125 1.00 0.35 C ATOM 515 CE2 PHE A 35 3.586 -5.470 -1.612 1.00 0.32 C ATOM 516 CZ PHE A 35 3.263 -4.139 -1.645 1.00 0.35 C ATOM 0 H PHE A 35 7.335 -6.459 -2.199 1.00 0.25 H new ATOM 0 HA PHE A 35 8.204 -4.061 -0.976 1.00 0.24 H new ATOM 0 HB2 PHE A 35 6.900 -6.491 0.256 1.00 0.26 H new ATOM 0 HB3 PHE A 35 7.095 -4.930 1.027 1.00 0.26 H new ATOM 0 HD1 PHE A 35 6.015 -2.886 -0.165 1.00 0.32 H new ATOM 0 HD2 PHE A 35 5.023 -6.927 -1.038 1.00 0.27 H new ATOM 0 HE1 PHE A 35 3.883 -2.154 -1.150 1.00 0.35 H new ATOM 0 HE2 PHE A 35 2.904 -6.201 -2.019 1.00 0.32 H new ATOM 0 HZ PHE A 35 2.326 -3.821 -2.078 1.00 0.35 H new ATOM 526 N GLU A 36 9.803 -6.844 -0.165 1.00 0.37 N ATOM 527 CA GLU A 36 11.067 -7.342 0.403 1.00 0.47 C ATOM 528 C GLU A 36 12.274 -6.669 -0.288 1.00 0.46 C ATOM 529 O GLU A 36 13.350 -6.511 0.298 1.00 0.51 O ATOM 530 CB GLU A 36 11.174 -8.874 0.294 1.00 0.64 C ATOM 531 CG GLU A 36 12.405 -9.447 0.992 1.00 1.56 C ATOM 532 CD GLU A 36 12.542 -10.937 0.848 1.00 2.12 C ATOM 533 OE1 GLU A 36 11.956 -11.683 1.658 1.00 2.45 O ATOM 534 OE2 GLU A 36 13.214 -11.399 -0.095 1.00 2.79 O ATOM 0 H GLU A 36 9.220 -7.565 -0.589 1.00 0.37 H new ATOM 0 HA GLU A 36 11.076 -7.083 1.462 1.00 0.47 H new ATOM 0 HB2 GLU A 36 10.279 -9.325 0.723 1.00 0.64 H new ATOM 0 HB3 GLU A 36 11.199 -9.155 -0.759 1.00 0.64 H new ATOM 0 HG2 GLU A 36 13.297 -8.968 0.588 1.00 1.56 H new ATOM 0 HG3 GLU A 36 12.361 -9.196 2.052 1.00 1.56 H new ATOM 541 N ASP A 37 12.050 -6.217 -1.509 1.00 0.44 N ATOM 542 CA ASP A 37 13.091 -5.608 -2.328 1.00 0.50 C ATOM 543 C ASP A 37 13.306 -4.169 -1.909 1.00 0.48 C ATOM 544 O ASP A 37 14.416 -3.651 -1.982 1.00 0.60 O ATOM 545 CB ASP A 37 12.696 -5.656 -3.809 1.00 0.57 C ATOM 546 CG ASP A 37 13.736 -5.069 -4.738 1.00 0.68 C ATOM 547 OD1 ASP A 37 13.721 -3.858 -4.989 1.00 0.88 O ATOM 548 OD2 ASP A 37 14.566 -5.834 -5.260 1.00 0.74 O ATOM 0 H ASP A 37 11.139 -6.261 -1.965 1.00 0.44 H new ATOM 0 HA ASP A 37 14.016 -6.167 -2.186 1.00 0.50 H new ATOM 0 HB2 ASP A 37 12.512 -6.692 -4.093 1.00 0.57 H new ATOM 0 HB3 ASP A 37 11.758 -5.118 -3.943 1.00 0.57 H new ATOM 553 N ILE A 38 12.258 -3.535 -1.437 1.00 0.40 N ATOM 554 CA ILE A 38 12.352 -2.155 -0.996 1.00 0.42 C ATOM 555 C ILE A 38 12.510 -2.044 0.529 1.00 0.42 C ATOM 556 O ILE A 38 12.442 -0.948 1.091 1.00 0.50 O ATOM 557 CB ILE A 38 11.161 -1.279 -1.489 1.00 0.47 C ATOM 558 CG1 ILE A 38 9.820 -1.841 -0.970 1.00 0.47 C ATOM 559 CG2 ILE A 38 11.167 -1.197 -3.018 1.00 0.56 C ATOM 560 CD1 ILE A 38 8.595 -1.037 -1.364 1.00 0.60 C ATOM 0 H ILE A 38 11.330 -3.948 -1.347 1.00 0.40 H new ATOM 0 HA ILE A 38 13.257 -1.761 -1.459 1.00 0.42 H new ATOM 0 HB ILE A 38 11.277 -0.272 -1.089 1.00 0.47 H new ATOM 0 HG12 ILE A 38 9.702 -2.860 -1.340 1.00 0.47 H new ATOM 0 HG13 ILE A 38 9.864 -1.900 0.118 1.00 0.47 H new ATOM 0 HG21 ILE A 38 10.331 -0.583 -3.353 1.00 0.56 H new ATOM 0 HG22 ILE A 38 12.103 -0.751 -3.355 1.00 0.56 H new ATOM 0 HG23 ILE A 38 11.071 -2.199 -3.436 1.00 0.56 H new ATOM 0 HD11 ILE A 38 7.702 -1.509 -0.954 1.00 0.60 H new ATOM 0 HD12 ILE A 38 8.683 -0.024 -0.971 1.00 0.60 H new ATOM 0 HD13 ILE A 38 8.519 -0.999 -2.451 1.00 0.60 H new ATOM 572 N GLY A 39 12.807 -3.174 1.166 1.00 0.42 N ATOM 573 CA GLY A 39 13.009 -3.215 2.611 1.00 0.50 C ATOM 574 C GLY A 39 11.715 -3.074 3.393 1.00 0.47 C ATOM 575 O GLY A 39 11.621 -2.251 4.309 1.00 0.66 O ATOM 0 H GLY A 39 12.913 -4.076 0.702 1.00 0.42 H new ATOM 0 HA2 GLY A 39 13.489 -4.156 2.879 1.00 0.50 H new ATOM 0 HA3 GLY A 39 13.691 -2.416 2.900 1.00 0.50 H new ATOM 579 N TYR A 40 10.720 -3.852 3.016 1.00 0.36 N ATOM 580 CA TYR A 40 9.414 -3.824 3.654 1.00 0.36 C ATOM 581 C TYR A 40 8.880 -5.204 3.948 1.00 0.42 C ATOM 582 O TYR A 40 8.677 -6.011 3.040 1.00 0.59 O ATOM 583 CB TYR A 40 8.398 -3.090 2.784 1.00 0.36 C ATOM 584 CG TYR A 40 8.321 -1.624 3.032 1.00 0.49 C ATOM 585 CD1 TYR A 40 9.310 -0.801 2.544 1.00 0.70 C ATOM 586 CD2 TYR A 40 7.277 -1.061 3.743 1.00 0.64 C ATOM 587 CE1 TYR A 40 9.278 0.544 2.745 1.00 0.95 C ATOM 588 CE2 TYR A 40 7.218 0.292 3.954 1.00 0.90 C ATOM 589 CZ TYR A 40 8.139 1.084 3.518 1.00 1.04 C ATOM 590 OH TYR A 40 8.151 2.450 3.672 1.00 1.33 O ATOM 0 H TYR A 40 10.793 -4.526 2.254 1.00 0.36 H new ATOM 0 HA TYR A 40 9.555 -3.299 4.599 1.00 0.36 H new ATOM 0 HB2 TYR A 40 8.648 -3.256 1.736 1.00 0.36 H new ATOM 0 HB3 TYR A 40 7.413 -3.526 2.950 1.00 0.36 H new ATOM 0 HD1 TYR A 40 10.130 -1.233 1.989 1.00 0.70 H new ATOM 0 HD2 TYR A 40 6.498 -1.696 4.137 1.00 0.64 H new ATOM 0 HE1 TYR A 40 10.052 1.190 2.357 1.00 0.95 H new ATOM 0 HE2 TYR A 40 6.381 0.705 4.498 1.00 0.90 H new ATOM 0 HH TYR A 40 7.730 2.687 4.525 1.00 1.33 H new ATOM 600 N ASP A 41 8.671 -5.482 5.205 1.00 0.42 N ATOM 601 CA ASP A 41 8.012 -6.707 5.604 1.00 0.51 C ATOM 602 C ASP A 41 6.527 -6.480 5.706 1.00 0.44 C ATOM 603 O ASP A 41 6.067 -5.326 5.802 1.00 0.38 O ATOM 604 CB ASP A 41 8.536 -7.260 6.913 1.00 0.67 C ATOM 605 CG ASP A 41 9.907 -7.878 6.802 1.00 0.89 C ATOM 606 OD1 ASP A 41 10.932 -7.149 6.960 1.00 0.99 O ATOM 607 OD2 ASP A 41 10.010 -9.086 6.548 1.00 1.06 O ATOM 0 H ASP A 41 8.947 -4.877 5.979 1.00 0.42 H new ATOM 0 HA ASP A 41 8.229 -7.448 4.835 1.00 0.51 H new ATOM 0 HB2 ASP A 41 8.567 -6.458 7.650 1.00 0.67 H new ATOM 0 HB3 ASP A 41 7.838 -8.009 7.287 1.00 0.67 H new ATOM 612 N SER A 42 5.781 -7.559 5.686 1.00 0.51 N ATOM 613 CA SER A 42 4.342 -7.526 5.757 1.00 0.48 C ATOM 614 C SER A 42 3.780 -6.767 6.975 1.00 0.41 C ATOM 615 O SER A 42 2.709 -6.198 6.890 1.00 0.37 O ATOM 616 CB SER A 42 3.780 -8.923 5.631 1.00 0.59 C ATOM 617 OG SER A 42 4.328 -9.800 6.599 1.00 1.03 O ATOM 0 H SER A 42 6.166 -8.501 5.619 1.00 0.51 H new ATOM 0 HA SER A 42 4.003 -6.937 4.905 1.00 0.48 H new ATOM 0 HB2 SER A 42 2.696 -8.890 5.743 1.00 0.59 H new ATOM 0 HB3 SER A 42 3.986 -9.309 4.633 1.00 0.59 H new ATOM 0 HG SER A 42 3.940 -10.693 6.488 1.00 1.03 H new ATOM 623 N LEU A 43 4.511 -6.745 8.091 1.00 0.45 N ATOM 624 CA LEU A 43 4.049 -6.038 9.288 1.00 0.46 C ATOM 625 C LEU A 43 3.972 -4.534 9.023 1.00 0.41 C ATOM 626 O LEU A 43 2.933 -3.903 9.257 1.00 0.41 O ATOM 627 CB LEU A 43 4.968 -6.325 10.475 1.00 0.59 C ATOM 628 CG LEU A 43 4.571 -5.706 11.813 1.00 0.75 C ATOM 629 CD1 LEU A 43 3.219 -6.227 12.267 1.00 1.56 C ATOM 630 CD2 LEU A 43 5.627 -6.005 12.850 1.00 1.24 C ATOM 0 H LEU A 43 5.417 -7.204 8.192 1.00 0.45 H new ATOM 0 HA LEU A 43 3.050 -6.399 9.534 1.00 0.46 H new ATOM 0 HB2 LEU A 43 5.030 -7.406 10.605 1.00 0.59 H new ATOM 0 HB3 LEU A 43 5.969 -5.977 10.222 1.00 0.59 H new ATOM 0 HG LEU A 43 4.492 -4.626 11.688 1.00 0.75 H new ATOM 0 HD11 LEU A 43 2.956 -5.773 13.222 1.00 1.56 H new ATOM 0 HD12 LEU A 43 2.463 -5.973 11.524 1.00 1.56 H new ATOM 0 HD13 LEU A 43 3.266 -7.310 12.381 1.00 1.56 H new ATOM 0 HD21 LEU A 43 5.338 -5.561 13.802 1.00 1.24 H new ATOM 0 HD22 LEU A 43 5.726 -7.084 12.968 1.00 1.24 H new ATOM 0 HD23 LEU A 43 6.581 -5.586 12.529 1.00 1.24 H new ATOM 642 N ALA A 44 5.054 -3.979 8.500 1.00 0.39 N ATOM 643 CA ALA A 44 5.109 -2.569 8.122 1.00 0.39 C ATOM 644 C ALA A 44 4.061 -2.284 7.058 1.00 0.34 C ATOM 645 O ALA A 44 3.383 -1.245 7.073 1.00 0.40 O ATOM 646 CB ALA A 44 6.486 -2.241 7.584 1.00 0.43 C ATOM 0 H ALA A 44 5.919 -4.489 8.324 1.00 0.39 H new ATOM 0 HA ALA A 44 4.908 -1.952 8.998 1.00 0.39 H new ATOM 0 HB1 ALA A 44 6.525 -1.189 7.302 1.00 0.43 H new ATOM 0 HB2 ALA A 44 7.233 -2.439 8.352 1.00 0.43 H new ATOM 0 HB3 ALA A 44 6.692 -2.859 6.710 1.00 0.43 H new ATOM 652 N LEU A 45 3.917 -3.233 6.161 1.00 0.29 N ATOM 653 CA LEU A 45 2.958 -3.160 5.087 1.00 0.28 C ATOM 654 C LEU A 45 1.509 -3.139 5.637 1.00 0.25 C ATOM 655 O LEU A 45 0.658 -2.403 5.146 1.00 0.26 O ATOM 656 CB LEU A 45 3.183 -4.338 4.138 1.00 0.30 C ATOM 657 CG LEU A 45 2.294 -4.437 2.907 1.00 0.33 C ATOM 658 CD1 LEU A 45 2.312 -3.143 2.121 1.00 0.43 C ATOM 659 CD2 LEU A 45 2.806 -5.551 2.041 1.00 0.38 C ATOM 0 H LEU A 45 4.472 -4.089 6.159 1.00 0.29 H new ATOM 0 HA LEU A 45 3.099 -2.231 4.535 1.00 0.28 H new ATOM 0 HB2 LEU A 45 4.219 -4.304 3.801 1.00 0.30 H new ATOM 0 HB3 LEU A 45 3.065 -5.257 4.711 1.00 0.30 H new ATOM 0 HG LEU A 45 1.268 -4.631 3.221 1.00 0.33 H new ATOM 0 HD11 LEU A 45 1.669 -3.240 1.246 1.00 0.43 H new ATOM 0 HD12 LEU A 45 1.949 -2.330 2.750 1.00 0.43 H new ATOM 0 HD13 LEU A 45 3.331 -2.926 1.800 1.00 0.43 H new ATOM 0 HD21 LEU A 45 2.181 -5.638 1.152 1.00 0.38 H new ATOM 0 HD22 LEU A 45 3.833 -5.338 1.743 1.00 0.38 H new ATOM 0 HD23 LEU A 45 2.777 -6.488 2.598 1.00 0.38 H new ATOM 671 N MET A 46 1.235 -3.939 6.654 1.00 0.24 N ATOM 672 CA MET A 46 -0.089 -3.942 7.277 1.00 0.23 C ATOM 673 C MET A 46 -0.409 -2.609 7.947 1.00 0.25 C ATOM 674 O MET A 46 -1.543 -2.169 7.913 1.00 0.27 O ATOM 675 CB MET A 46 -0.320 -5.116 8.244 1.00 0.27 C ATOM 676 CG MET A 46 -0.281 -6.491 7.577 1.00 0.34 C ATOM 677 SD MET A 46 -0.585 -7.868 8.716 1.00 0.50 S ATOM 678 CE MET A 46 0.790 -7.700 9.856 1.00 1.49 C ATOM 0 H MET A 46 1.902 -4.591 7.067 1.00 0.24 H new ATOM 0 HA MET A 46 -0.788 -4.086 6.453 1.00 0.23 H new ATOM 0 HB2 MET A 46 0.438 -5.082 9.027 1.00 0.27 H new ATOM 0 HB3 MET A 46 -1.287 -4.987 8.730 1.00 0.27 H new ATOM 0 HG2 MET A 46 -1.025 -6.519 6.781 1.00 0.34 H new ATOM 0 HG3 MET A 46 0.693 -6.629 7.107 1.00 0.34 H new ATOM 0 HE1 MET A 46 0.703 -8.449 10.643 1.00 1.49 H new ATOM 0 HE2 MET A 46 1.728 -7.845 9.319 1.00 1.49 H new ATOM 0 HE3 MET A 46 0.776 -6.704 10.299 1.00 1.49 H new ATOM 688 N GLU A 47 0.590 -1.963 8.565 1.00 0.29 N ATOM 689 CA GLU A 47 0.377 -0.627 9.163 1.00 0.34 C ATOM 690 C GLU A 47 0.099 0.403 8.054 1.00 0.32 C ATOM 691 O GLU A 47 -0.609 1.394 8.243 1.00 0.36 O ATOM 692 CB GLU A 47 1.566 -0.174 9.999 1.00 0.45 C ATOM 693 CG GLU A 47 1.263 1.080 10.807 1.00 0.58 C ATOM 694 CD GLU A 47 2.453 1.626 11.520 1.00 1.03 C ATOM 695 OE1 GLU A 47 3.034 0.910 12.367 1.00 1.25 O ATOM 696 OE2 GLU A 47 2.843 2.768 11.246 1.00 1.88 O ATOM 0 H GLU A 47 1.536 -2.330 8.666 1.00 0.29 H new ATOM 0 HA GLU A 47 -0.483 -0.701 9.828 1.00 0.34 H new ATOM 0 HB2 GLU A 47 1.858 -0.977 10.676 1.00 0.45 H new ATOM 0 HB3 GLU A 47 2.416 0.016 9.344 1.00 0.45 H new ATOM 0 HG2 GLU A 47 0.865 1.845 10.141 1.00 0.58 H new ATOM 0 HG3 GLU A 47 0.484 0.855 11.535 1.00 0.58 H new ATOM 703 N THR A 48 0.647 0.124 6.909 1.00 0.30 N ATOM 704 CA THR A 48 0.475 0.927 5.722 1.00 0.33 C ATOM 705 C THR A 48 -0.991 0.841 5.351 1.00 0.29 C ATOM 706 O THR A 48 -1.687 1.856 5.227 1.00 0.33 O ATOM 707 CB THR A 48 1.363 0.360 4.596 1.00 0.36 C ATOM 708 OG1 THR A 48 2.750 0.472 4.963 1.00 0.42 O ATOM 709 CG2 THR A 48 1.112 1.053 3.275 1.00 0.45 C ATOM 0 H THR A 48 1.244 -0.690 6.765 1.00 0.30 H new ATOM 0 HA THR A 48 0.764 1.965 5.884 1.00 0.33 H new ATOM 0 HB THR A 48 1.105 -0.691 4.466 1.00 0.36 H new ATOM 0 HG1 THR A 48 2.946 -0.150 5.694 1.00 0.42 H new ATOM 0 HG21 THR A 48 1.758 0.623 2.510 1.00 0.45 H new ATOM 0 HG22 THR A 48 0.069 0.920 2.986 1.00 0.45 H new ATOM 0 HG23 THR A 48 1.327 2.117 3.376 1.00 0.45 H new ATOM 717 N ALA A 49 -1.450 -0.395 5.222 1.00 0.25 N ATOM 718 CA ALA A 49 -2.837 -0.702 4.988 1.00 0.24 C ATOM 719 C ALA A 49 -3.704 -0.092 6.095 1.00 0.22 C ATOM 720 O ALA A 49 -4.778 0.383 5.827 1.00 0.23 O ATOM 721 CB ALA A 49 -3.021 -2.214 4.919 1.00 0.27 C ATOM 0 H ALA A 49 -0.853 -1.220 5.279 1.00 0.25 H new ATOM 0 HA ALA A 49 -3.151 -0.271 4.037 1.00 0.24 H new ATOM 0 HB1 ALA A 49 -4.071 -2.445 4.742 1.00 0.27 H new ATOM 0 HB2 ALA A 49 -2.419 -2.617 4.105 1.00 0.27 H new ATOM 0 HB3 ALA A 49 -2.705 -2.662 5.861 1.00 0.27 H new ATOM 727 N ALA A 50 -3.190 -0.085 7.326 1.00 0.23 N ATOM 728 CA ALA A 50 -3.888 0.484 8.473 1.00 0.26 C ATOM 729 C ALA A 50 -4.235 1.956 8.260 1.00 0.28 C ATOM 730 O ALA A 50 -5.330 2.404 8.596 1.00 0.30 O ATOM 731 CB ALA A 50 -3.107 0.302 9.767 1.00 0.33 C ATOM 0 H ALA A 50 -2.275 -0.475 7.553 1.00 0.23 H new ATOM 0 HA ALA A 50 -4.822 -0.071 8.566 1.00 0.26 H new ATOM 0 HB1 ALA A 50 -3.665 0.741 10.594 1.00 0.33 H new ATOM 0 HB2 ALA A 50 -2.957 -0.761 9.955 1.00 0.33 H new ATOM 0 HB3 ALA A 50 -2.139 0.796 9.680 1.00 0.33 H new ATOM 737 N ARG A 51 -3.301 2.700 7.673 1.00 0.31 N ATOM 738 CA ARG A 51 -3.516 4.120 7.380 1.00 0.37 C ATOM 739 C ARG A 51 -4.625 4.254 6.364 1.00 0.36 C ATOM 740 O ARG A 51 -5.474 5.143 6.447 1.00 0.40 O ATOM 741 CB ARG A 51 -2.258 4.765 6.810 1.00 0.45 C ATOM 742 CG ARG A 51 -1.038 4.624 7.678 1.00 0.54 C ATOM 743 CD ARG A 51 0.129 5.420 7.121 1.00 0.70 C ATOM 744 NE ARG A 51 -0.164 6.849 7.085 1.00 1.59 N ATOM 745 CZ ARG A 51 -0.117 7.672 8.141 1.00 1.76 C ATOM 746 NH1 ARG A 51 0.310 7.231 9.338 1.00 1.27 N ATOM 747 NH2 ARG A 51 -0.451 8.943 7.981 1.00 2.84 N ATOM 0 H ARG A 51 -2.387 2.346 7.390 1.00 0.31 H new ATOM 0 HA ARG A 51 -3.777 4.622 8.311 1.00 0.37 H new ATOM 0 HB2 ARG A 51 -2.048 4.324 5.836 1.00 0.45 H new ATOM 0 HB3 ARG A 51 -2.451 5.825 6.645 1.00 0.45 H new ATOM 0 HG2 ARG A 51 -1.266 4.966 8.688 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -0.761 3.572 7.752 1.00 0.54 H new ATOM 0 HD2 ARG A 51 1.014 5.245 7.732 1.00 0.70 H new ATOM 0 HD3 ARG A 51 0.362 5.070 6.115 1.00 0.70 H new ATOM 0 HE ARG A 51 -0.425 7.253 6.185 1.00 1.59 H new ATOM 0 HH11 ARG A 51 0.603 6.260 9.449 1.00 1.27 H new ATOM 0 HH12 ARG A 51 0.341 7.867 10.134 1.00 1.27 H new ATOM 0 HH21 ARG A 51 -0.739 9.283 7.063 1.00 2.84 H new ATOM 0 HH22 ARG A 51 -0.420 9.582 8.775 1.00 2.84 H new ATOM 761 N LEU A 52 -4.608 3.346 5.421 1.00 0.32 N ATOM 762 CA LEU A 52 -5.577 3.285 4.362 1.00 0.34 C ATOM 763 C LEU A 52 -6.949 2.971 4.948 1.00 0.33 C ATOM 764 O LEU A 52 -7.946 3.618 4.609 1.00 0.37 O ATOM 765 CB LEU A 52 -5.134 2.220 3.358 1.00 0.35 C ATOM 766 CG LEU A 52 -3.712 2.400 2.817 1.00 0.43 C ATOM 767 CD1 LEU A 52 -3.351 1.305 1.838 1.00 0.90 C ATOM 768 CD2 LEU A 52 -3.547 3.763 2.183 1.00 0.69 C ATOM 0 H LEU A 52 -3.902 2.612 5.369 1.00 0.32 H new ATOM 0 HA LEU A 52 -5.648 4.242 3.845 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -5.206 1.241 3.832 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -5.830 2.220 2.519 1.00 0.35 H new ATOM 0 HG LEU A 52 -3.026 2.329 3.661 1.00 0.43 H new ATOM 0 HD11 LEU A 52 -2.336 1.463 1.474 1.00 0.90 H new ATOM 0 HD12 LEU A 52 -3.411 0.337 2.336 1.00 0.90 H new ATOM 0 HD13 LEU A 52 -4.045 1.325 0.998 1.00 0.90 H new ATOM 0 HD21 LEU A 52 -2.530 3.868 1.806 1.00 0.69 H new ATOM 0 HD22 LEU A 52 -4.252 3.869 1.359 1.00 0.69 H new ATOM 0 HD23 LEU A 52 -3.740 4.536 2.927 1.00 0.69 H new ATOM 780 N GLU A 53 -6.975 2.005 5.860 1.00 0.29 N ATOM 781 CA GLU A 53 -8.180 1.624 6.581 1.00 0.32 C ATOM 782 C GLU A 53 -8.775 2.835 7.290 1.00 0.35 C ATOM 783 O GLU A 53 -9.960 3.148 7.122 1.00 0.42 O ATOM 784 CB GLU A 53 -7.882 0.515 7.606 1.00 0.32 C ATOM 785 CG GLU A 53 -7.402 -0.788 6.998 1.00 0.34 C ATOM 786 CD GLU A 53 -7.205 -1.881 8.024 1.00 0.40 C ATOM 787 OE1 GLU A 53 -8.208 -2.507 8.430 1.00 0.48 O ATOM 788 OE2 GLU A 53 -6.065 -2.147 8.428 1.00 0.46 O ATOM 0 H GLU A 53 -6.152 1.461 6.120 1.00 0.29 H new ATOM 0 HA GLU A 53 -8.899 1.241 5.857 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -7.127 0.876 8.304 1.00 0.32 H new ATOM 0 HB3 GLU A 53 -8.785 0.321 8.185 1.00 0.32 H new ATOM 0 HG2 GLU A 53 -8.124 -1.123 6.253 1.00 0.34 H new ATOM 0 HG3 GLU A 53 -6.461 -0.614 6.475 1.00 0.34 H new ATOM 795 N SER A 54 -7.932 3.536 8.033 1.00 0.35 N ATOM 796 CA SER A 54 -8.347 4.717 8.763 1.00 0.41 C ATOM 797 C SER A 54 -8.833 5.844 7.817 1.00 0.45 C ATOM 798 O SER A 54 -9.925 6.394 8.010 1.00 0.55 O ATOM 799 CB SER A 54 -7.199 5.229 9.633 1.00 0.47 C ATOM 800 OG SER A 54 -6.706 4.220 10.518 1.00 1.19 O ATOM 0 H SER A 54 -6.946 3.301 8.145 1.00 0.35 H new ATOM 0 HA SER A 54 -9.187 4.430 9.396 1.00 0.41 H new ATOM 0 HB2 SER A 54 -6.388 5.578 8.994 1.00 0.47 H new ATOM 0 HB3 SER A 54 -7.539 6.086 10.214 1.00 0.47 H new ATOM 0 HG SER A 54 -6.222 3.541 10.003 1.00 1.19 H new ATOM 806 N ARG A 55 -8.035 6.157 6.789 1.00 0.44 N ATOM 807 CA ARG A 55 -8.336 7.264 5.869 1.00 0.54 C ATOM 808 C ARG A 55 -9.619 7.035 5.085 1.00 0.56 C ATOM 809 O ARG A 55 -10.447 7.922 4.974 1.00 0.68 O ATOM 810 CB ARG A 55 -7.167 7.536 4.883 1.00 0.63 C ATOM 811 CG ARG A 55 -7.425 8.718 3.929 1.00 0.83 C ATOM 812 CD ARG A 55 -6.288 8.933 2.924 1.00 1.08 C ATOM 813 NE ARG A 55 -6.552 10.091 2.037 1.00 1.65 N ATOM 814 CZ ARG A 55 -5.937 10.365 0.865 1.00 2.21 C ATOM 815 NH1 ARG A 55 -4.967 9.573 0.413 1.00 2.35 N ATOM 816 NH2 ARG A 55 -6.314 11.437 0.157 1.00 3.07 N ATOM 0 H ARG A 55 -7.172 5.658 6.572 1.00 0.44 H new ATOM 0 HA ARG A 55 -8.473 8.141 6.501 1.00 0.54 H new ATOM 0 HB2 ARG A 55 -6.260 7.733 5.454 1.00 0.63 H new ATOM 0 HB3 ARG A 55 -6.984 6.638 4.293 1.00 0.63 H new ATOM 0 HG2 ARG A 55 -8.354 8.544 3.387 1.00 0.83 H new ATOM 0 HG3 ARG A 55 -7.563 9.627 4.514 1.00 0.83 H new ATOM 0 HD2 ARG A 55 -5.353 9.092 3.461 1.00 1.08 H new ATOM 0 HD3 ARG A 55 -6.161 8.034 2.321 1.00 1.08 H new ATOM 0 HE ARG A 55 -7.271 10.748 2.342 1.00 1.65 H new ATOM 0 HH11 ARG A 55 -4.684 8.754 0.952 1.00 2.35 H new ATOM 0 HH12 ARG A 55 -4.507 9.785 -0.472 1.00 2.35 H new ATOM 0 HH21 ARG A 55 -7.060 12.040 0.503 1.00 3.07 H new ATOM 0 HH22 ARG A 55 -5.855 11.651 -0.728 1.00 3.07 H new ATOM 830 N TYR A 56 -9.802 5.843 4.585 1.00 0.50 N ATOM 831 CA TYR A 56 -10.923 5.581 3.700 1.00 0.57 C ATOM 832 C TYR A 56 -12.137 5.026 4.425 1.00 0.61 C ATOM 833 O TYR A 56 -13.214 4.915 3.837 1.00 0.74 O ATOM 834 CB TYR A 56 -10.481 4.672 2.556 1.00 0.62 C ATOM 835 CG TYR A 56 -9.371 5.282 1.739 1.00 0.67 C ATOM 836 CD1 TYR A 56 -9.589 6.429 1.005 1.00 0.75 C ATOM 837 CD2 TYR A 56 -8.106 4.720 1.711 1.00 0.74 C ATOM 838 CE1 TYR A 56 -8.582 7.005 0.273 1.00 0.85 C ATOM 839 CE2 TYR A 56 -7.095 5.292 0.978 1.00 0.85 C ATOM 840 CZ TYR A 56 -7.344 6.438 0.258 1.00 0.91 C ATOM 841 OH TYR A 56 -6.344 7.020 -0.474 1.00 1.01 O ATOM 0 H TYR A 56 -9.200 5.040 4.768 1.00 0.50 H new ATOM 0 HA TYR A 56 -11.244 6.537 3.287 1.00 0.57 H new ATOM 0 HB2 TYR A 56 -10.148 3.717 2.962 1.00 0.62 H new ATOM 0 HB3 TYR A 56 -11.334 4.464 1.909 1.00 0.62 H new ATOM 0 HD1 TYR A 56 -10.570 6.882 1.007 1.00 0.75 H new ATOM 0 HD2 TYR A 56 -7.911 3.819 2.274 1.00 0.74 H new ATOM 0 HE1 TYR A 56 -8.771 7.907 -0.291 1.00 0.85 H new ATOM 0 HE2 TYR A 56 -6.112 4.846 0.967 1.00 0.85 H new ATOM 0 HH TYR A 56 -5.546 7.122 0.085 1.00 1.01 H new ATOM 851 N GLY A 57 -11.973 4.716 5.696 1.00 0.58 N ATOM 852 CA GLY A 57 -13.068 4.182 6.481 1.00 0.66 C ATOM 853 C GLY A 57 -13.429 2.784 6.039 1.00 0.71 C ATOM 854 O GLY A 57 -14.599 2.480 5.764 1.00 0.93 O ATOM 0 H GLY A 57 -11.096 4.824 6.205 1.00 0.58 H new ATOM 0 HA2 GLY A 57 -12.792 4.172 7.535 1.00 0.66 H new ATOM 0 HA3 GLY A 57 -13.938 4.832 6.385 1.00 0.66 H new ATOM 858 N VAL A 58 -12.436 1.949 5.972 1.00 0.60 N ATOM 859 CA VAL A 58 -12.574 0.593 5.502 1.00 0.65 C ATOM 860 C VAL A 58 -11.680 -0.295 6.377 1.00 0.60 C ATOM 861 O VAL A 58 -11.000 0.227 7.261 1.00 0.70 O ATOM 862 CB VAL A 58 -12.178 0.502 3.972 1.00 0.69 C ATOM 863 CG1 VAL A 58 -10.693 0.768 3.742 1.00 1.09 C ATOM 864 CG2 VAL A 58 -12.626 -0.801 3.312 1.00 1.16 C ATOM 0 H VAL A 58 -11.484 2.192 6.247 1.00 0.60 H new ATOM 0 HA VAL A 58 -13.607 0.255 5.580 1.00 0.65 H new ATOM 0 HB VAL A 58 -12.731 1.301 3.478 1.00 0.69 H new ATOM 0 HG11 VAL A 58 -10.471 0.694 2.677 1.00 1.09 H new ATOM 0 HG12 VAL A 58 -10.443 1.768 4.096 1.00 1.09 H new ATOM 0 HG13 VAL A 58 -10.103 0.032 4.288 1.00 1.09 H new ATOM 0 HG21 VAL A 58 -12.324 -0.801 2.265 1.00 1.16 H new ATOM 0 HG22 VAL A 58 -12.163 -1.645 3.823 1.00 1.16 H new ATOM 0 HG23 VAL A 58 -13.711 -0.888 3.377 1.00 1.16 H new ATOM 874 N SER A 59 -11.691 -1.582 6.174 1.00 0.62 N ATOM 875 CA SER A 59 -10.802 -2.448 6.872 1.00 0.67 C ATOM 876 C SER A 59 -10.286 -3.493 5.898 1.00 0.59 C ATOM 877 O SER A 59 -11.045 -4.071 5.111 1.00 0.72 O ATOM 878 CB SER A 59 -11.476 -3.093 8.095 1.00 0.92 C ATOM 879 OG SER A 59 -10.520 -3.788 8.906 1.00 1.87 O ATOM 0 H SER A 59 -12.317 -2.053 5.521 1.00 0.62 H new ATOM 0 HA SER A 59 -9.964 -1.870 7.262 1.00 0.67 H new ATOM 0 HB2 SER A 59 -11.970 -2.324 8.689 1.00 0.92 H new ATOM 0 HB3 SER A 59 -12.249 -3.787 7.764 1.00 0.92 H new ATOM 0 HG SER A 59 -9.671 -3.298 8.903 1.00 1.87 H new ATOM 885 N ILE A 60 -9.005 -3.675 5.919 1.00 0.48 N ATOM 886 CA ILE A 60 -8.320 -4.552 5.016 1.00 0.45 C ATOM 887 C ILE A 60 -7.935 -5.814 5.755 1.00 0.51 C ATOM 888 O ILE A 60 -7.269 -5.739 6.789 1.00 0.57 O ATOM 889 CB ILE A 60 -7.038 -3.864 4.479 1.00 0.40 C ATOM 890 CG1 ILE A 60 -7.399 -2.520 3.830 1.00 0.40 C ATOM 891 CG2 ILE A 60 -6.313 -4.769 3.474 1.00 0.43 C ATOM 892 CD1 ILE A 60 -6.204 -1.677 3.478 1.00 0.41 C ATOM 0 H ILE A 60 -8.387 -3.207 6.581 1.00 0.48 H new ATOM 0 HA ILE A 60 -8.974 -4.792 4.178 1.00 0.45 H new ATOM 0 HB ILE A 60 -6.364 -3.683 5.316 1.00 0.40 H new ATOM 0 HG12 ILE A 60 -7.979 -2.707 2.926 1.00 0.40 H new ATOM 0 HG13 ILE A 60 -8.040 -1.959 4.510 1.00 0.40 H new ATOM 0 HG21 ILE A 60 -5.417 -4.265 3.111 1.00 0.43 H new ATOM 0 HG22 ILE A 60 -6.032 -5.702 3.962 1.00 0.43 H new ATOM 0 HG23 ILE A 60 -6.974 -4.983 2.634 1.00 0.43 H new ATOM 0 HD11 ILE A 60 -6.538 -0.744 3.024 1.00 0.41 H new ATOM 0 HD12 ILE A 60 -5.635 -1.458 4.381 1.00 0.41 H new ATOM 0 HD13 ILE A 60 -5.572 -2.218 2.773 1.00 0.41 H new ATOM 904 N PRO A 61 -8.369 -6.981 5.267 1.00 0.58 N ATOM 905 CA PRO A 61 -8.007 -8.260 5.865 1.00 0.66 C ATOM 906 C PRO A 61 -6.484 -8.436 5.870 1.00 0.56 C ATOM 907 O PRO A 61 -5.831 -8.420 4.804 1.00 0.44 O ATOM 908 CB PRO A 61 -8.676 -9.289 4.947 1.00 0.78 C ATOM 909 CG PRO A 61 -9.763 -8.543 4.266 1.00 0.87 C ATOM 910 CD PRO A 61 -9.254 -7.149 4.101 1.00 0.66 C ATOM 0 HA PRO A 61 -8.325 -8.354 6.903 1.00 0.66 H new ATOM 0 HB2 PRO A 61 -7.966 -9.697 4.228 1.00 0.78 H new ATOM 0 HB3 PRO A 61 -9.071 -10.130 5.517 1.00 0.78 H new ATOM 0 HG2 PRO A 61 -10.000 -8.990 3.301 1.00 0.87 H new ATOM 0 HG3 PRO A 61 -10.678 -8.558 4.857 1.00 0.87 H new ATOM 0 HD2 PRO A 61 -8.714 -7.025 3.163 1.00 0.66 H new ATOM 0 HD3 PRO A 61 -10.065 -6.420 4.101 1.00 0.66 H new ATOM 918 N ASP A 62 -5.924 -8.551 7.067 1.00 0.67 N ATOM 919 CA ASP A 62 -4.467 -8.660 7.283 1.00 0.67 C ATOM 920 C ASP A 62 -3.833 -9.814 6.490 1.00 0.54 C ATOM 921 O ASP A 62 -2.663 -9.744 6.093 1.00 0.52 O ATOM 922 CB ASP A 62 -4.116 -8.765 8.786 1.00 0.90 C ATOM 923 CG ASP A 62 -4.461 -10.096 9.431 1.00 1.18 C ATOM 924 OD1 ASP A 62 -5.657 -10.351 9.677 1.00 1.29 O ATOM 925 OD2 ASP A 62 -3.558 -10.929 9.674 1.00 1.83 O ATOM 0 H ASP A 62 -6.465 -8.573 7.932 1.00 0.67 H new ATOM 0 HA ASP A 62 -4.036 -7.735 6.899 1.00 0.67 H new ATOM 0 HB2 ASP A 62 -3.048 -8.584 8.908 1.00 0.90 H new ATOM 0 HB3 ASP A 62 -4.637 -7.972 9.322 1.00 0.90 H new ATOM 930 N ASP A 63 -4.631 -10.834 6.205 1.00 0.56 N ATOM 931 CA ASP A 63 -4.177 -12.005 5.460 1.00 0.55 C ATOM 932 C ASP A 63 -3.914 -11.650 4.009 1.00 0.44 C ATOM 933 O ASP A 63 -3.074 -12.254 3.367 1.00 0.46 O ATOM 934 CB ASP A 63 -5.203 -13.150 5.542 1.00 0.75 C ATOM 935 CG ASP A 63 -6.546 -12.800 4.941 1.00 1.54 C ATOM 936 OD1 ASP A 63 -7.283 -12.022 5.555 1.00 1.84 O ATOM 937 OD2 ASP A 63 -6.886 -13.318 3.850 1.00 2.34 O ATOM 0 H ASP A 63 -5.612 -10.875 6.483 1.00 0.56 H new ATOM 0 HA ASP A 63 -3.246 -12.343 5.915 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -4.801 -14.025 5.030 1.00 0.75 H new ATOM 0 HB3 ASP A 63 -5.343 -13.428 6.587 1.00 0.75 H new ATOM 942 N VAL A 64 -4.624 -10.667 3.505 1.00 0.41 N ATOM 943 CA VAL A 64 -4.440 -10.196 2.139 1.00 0.40 C ATOM 944 C VAL A 64 -3.184 -9.337 2.089 1.00 0.34 C ATOM 945 O VAL A 64 -2.312 -9.524 1.237 1.00 0.41 O ATOM 946 CB VAL A 64 -5.656 -9.344 1.677 1.00 0.52 C ATOM 947 CG1 VAL A 64 -5.470 -8.839 0.257 1.00 0.65 C ATOM 948 CG2 VAL A 64 -6.943 -10.132 1.788 1.00 0.66 C ATOM 0 H VAL A 64 -5.346 -10.168 4.024 1.00 0.41 H new ATOM 0 HA VAL A 64 -4.349 -11.056 1.476 1.00 0.40 H new ATOM 0 HB VAL A 64 -5.719 -8.481 2.339 1.00 0.52 H new ATOM 0 HG11 VAL A 64 -6.337 -8.247 -0.035 1.00 0.65 H new ATOM 0 HG12 VAL A 64 -4.574 -8.220 0.205 1.00 0.65 H new ATOM 0 HG13 VAL A 64 -5.365 -9.687 -0.420 1.00 0.65 H new ATOM 0 HG21 VAL A 64 -7.778 -9.513 1.459 1.00 0.66 H new ATOM 0 HG22 VAL A 64 -6.881 -11.021 1.160 1.00 0.66 H new ATOM 0 HG23 VAL A 64 -7.099 -10.430 2.825 1.00 0.66 H new ATOM 958 N ALA A 65 -3.105 -8.405 3.031 1.00 0.33 N ATOM 959 CA ALA A 65 -1.998 -7.455 3.129 1.00 0.39 C ATOM 960 C ALA A 65 -0.641 -8.160 3.239 1.00 0.41 C ATOM 961 O ALA A 65 0.364 -7.656 2.771 1.00 0.51 O ATOM 962 CB ALA A 65 -2.211 -6.516 4.309 1.00 0.46 C ATOM 0 H ALA A 65 -3.812 -8.284 3.756 1.00 0.33 H new ATOM 0 HA ALA A 65 -1.984 -6.872 2.208 1.00 0.39 H new ATOM 0 HB1 ALA A 65 -1.379 -5.814 4.370 1.00 0.46 H new ATOM 0 HB2 ALA A 65 -3.142 -5.965 4.172 1.00 0.46 H new ATOM 0 HB3 ALA A 65 -2.265 -7.096 5.230 1.00 0.46 H new ATOM 968 N GLY A 66 -0.628 -9.332 3.836 1.00 0.40 N ATOM 969 CA GLY A 66 0.604 -10.066 3.956 1.00 0.48 C ATOM 970 C GLY A 66 0.870 -10.985 2.765 1.00 0.48 C ATOM 971 O GLY A 66 1.937 -11.577 2.670 1.00 0.61 O ATOM 0 H GLY A 66 -1.446 -9.789 4.239 1.00 0.40 H new ATOM 0 HA2 GLY A 66 1.431 -9.363 4.057 1.00 0.48 H new ATOM 0 HA3 GLY A 66 0.578 -10.661 4.869 1.00 0.48 H new ATOM 975 N ARG A 67 -0.076 -11.082 1.845 1.00 0.43 N ATOM 976 CA ARG A 67 0.048 -11.978 0.677 1.00 0.48 C ATOM 977 C ARG A 67 0.503 -11.261 -0.569 1.00 0.36 C ATOM 978 O ARG A 67 0.882 -11.890 -1.549 1.00 0.40 O ATOM 979 CB ARG A 67 -1.269 -12.690 0.381 1.00 0.64 C ATOM 980 CG ARG A 67 -1.558 -13.879 1.265 1.00 1.16 C ATOM 981 CD ARG A 67 -0.553 -14.987 1.034 1.00 1.45 C ATOM 982 NE ARG A 67 -0.546 -15.439 -0.373 1.00 2.16 N ATOM 983 CZ ARG A 67 0.353 -16.265 -0.922 1.00 3.05 C ATOM 984 NH1 ARG A 67 1.358 -16.747 -0.198 1.00 3.43 N ATOM 985 NH2 ARG A 67 0.252 -16.585 -2.205 1.00 3.98 N ATOM 0 H ARG A 67 -0.948 -10.553 1.874 1.00 0.43 H new ATOM 0 HA ARG A 67 0.812 -12.707 0.949 1.00 0.48 H new ATOM 0 HB2 ARG A 67 -2.084 -11.973 0.482 1.00 0.64 H new ATOM 0 HB3 ARG A 67 -1.262 -13.020 -0.658 1.00 0.64 H new ATOM 0 HG2 ARG A 67 -1.533 -13.573 2.311 1.00 1.16 H new ATOM 0 HG3 ARG A 67 -2.564 -14.249 1.065 1.00 1.16 H new ATOM 0 HD2 ARG A 67 0.442 -14.637 1.308 1.00 1.45 H new ATOM 0 HD3 ARG A 67 -0.785 -15.830 1.685 1.00 1.45 H new ATOM 0 HE ARG A 67 -1.290 -15.092 -0.978 1.00 2.16 H new ATOM 0 HH11 ARG A 67 1.449 -16.488 0.784 1.00 3.43 H new ATOM 0 HH12 ARG A 67 2.038 -17.376 -0.625 1.00 3.43 H new ATOM 0 HH21 ARG A 67 -0.508 -16.202 -2.768 1.00 3.98 H new ATOM 0 HH22 ARG A 67 0.934 -17.214 -2.629 1.00 3.98 H new ATOM 999 N VAL A 68 0.434 -9.971 -0.552 1.00 0.33 N ATOM 1000 CA VAL A 68 0.840 -9.192 -1.697 1.00 0.34 C ATOM 1001 C VAL A 68 2.364 -9.049 -1.749 1.00 0.35 C ATOM 1002 O VAL A 68 2.999 -8.645 -0.773 1.00 0.44 O ATOM 1003 CB VAL A 68 0.139 -7.812 -1.719 1.00 0.38 C ATOM 1004 CG1 VAL A 68 -1.355 -8.001 -1.934 1.00 0.38 C ATOM 1005 CG2 VAL A 68 0.371 -7.057 -0.427 1.00 0.41 C ATOM 0 H VAL A 68 0.100 -9.423 0.241 1.00 0.33 H new ATOM 0 HA VAL A 68 0.526 -9.727 -2.593 1.00 0.34 H new ATOM 0 HB VAL A 68 0.563 -7.229 -2.537 1.00 0.38 H new ATOM 0 HG11 VAL A 68 -1.846 -7.028 -1.949 1.00 0.38 H new ATOM 0 HG12 VAL A 68 -1.525 -8.508 -2.884 1.00 0.38 H new ATOM 0 HG13 VAL A 68 -1.766 -8.603 -1.123 1.00 0.38 H new ATOM 0 HG21 VAL A 68 -0.134 -6.092 -0.474 1.00 0.41 H new ATOM 0 HG22 VAL A 68 -0.026 -7.634 0.408 1.00 0.41 H new ATOM 0 HG23 VAL A 68 1.440 -6.900 -0.284 1.00 0.41 H new ATOM 1015 N ASP A 69 2.939 -9.499 -2.831 1.00 0.36 N ATOM 1016 CA ASP A 69 4.384 -9.393 -3.047 1.00 0.40 C ATOM 1017 C ASP A 69 4.721 -8.147 -3.808 1.00 0.32 C ATOM 1018 O ASP A 69 5.718 -7.471 -3.535 1.00 0.32 O ATOM 1019 CB ASP A 69 4.902 -10.617 -3.787 1.00 0.57 C ATOM 1020 CG ASP A 69 6.347 -10.506 -4.224 1.00 1.13 C ATOM 1021 OD1 ASP A 69 7.219 -10.293 -3.363 1.00 1.27 O ATOM 1022 OD2 ASP A 69 6.628 -10.538 -5.428 1.00 1.91 O ATOM 0 H ASP A 69 2.435 -9.950 -3.594 1.00 0.36 H new ATOM 0 HA ASP A 69 4.869 -9.341 -2.072 1.00 0.40 H new ATOM 0 HB2 ASP A 69 4.794 -11.490 -3.144 1.00 0.57 H new ATOM 0 HB3 ASP A 69 4.280 -10.788 -4.665 1.00 0.57 H new ATOM 1027 N THR A 70 3.900 -7.838 -4.754 1.00 0.32 N ATOM 1028 CA THR A 70 4.108 -6.691 -5.552 1.00 0.31 C ATOM 1029 C THR A 70 2.979 -5.670 -5.342 1.00 0.27 C ATOM 1030 O THR A 70 1.801 -6.047 -5.218 1.00 0.29 O ATOM 1031 CB THR A 70 4.307 -7.086 -7.039 1.00 0.41 C ATOM 1032 OG1 THR A 70 3.226 -7.936 -7.491 1.00 0.45 O ATOM 1033 CG2 THR A 70 5.621 -7.838 -7.192 1.00 0.47 C ATOM 0 H THR A 70 3.067 -8.377 -4.991 1.00 0.32 H new ATOM 0 HA THR A 70 5.029 -6.200 -5.238 1.00 0.31 H new ATOM 0 HB THR A 70 4.320 -6.176 -7.639 1.00 0.41 H new ATOM 0 HG1 THR A 70 3.126 -8.693 -6.876 1.00 0.45 H new ATOM 0 HG21 THR A 70 5.762 -8.116 -8.237 1.00 0.47 H new ATOM 0 HG22 THR A 70 6.445 -7.200 -6.872 1.00 0.47 H new ATOM 0 HG23 THR A 70 5.599 -8.738 -6.577 1.00 0.47 H new ATOM 1041 N PRO A 71 3.328 -4.373 -5.256 1.00 0.25 N ATOM 1042 CA PRO A 71 2.381 -3.273 -5.019 1.00 0.24 C ATOM 1043 C PRO A 71 1.217 -3.257 -5.978 1.00 0.21 C ATOM 1044 O PRO A 71 0.143 -2.808 -5.618 1.00 0.25 O ATOM 1045 CB PRO A 71 3.234 -2.025 -5.175 1.00 0.29 C ATOM 1046 CG PRO A 71 4.591 -2.483 -4.817 1.00 0.32 C ATOM 1047 CD PRO A 71 4.700 -3.873 -5.348 1.00 0.30 C ATOM 0 HA PRO A 71 1.910 -3.364 -4.040 1.00 0.24 H new ATOM 0 HB2 PRO A 71 3.197 -1.639 -6.194 1.00 0.29 H new ATOM 0 HB3 PRO A 71 2.895 -1.224 -4.518 1.00 0.29 H new ATOM 0 HG2 PRO A 71 5.351 -1.836 -5.255 1.00 0.32 H new ATOM 0 HG3 PRO A 71 4.739 -2.463 -3.737 1.00 0.32 H new ATOM 0 HD2 PRO A 71 5.065 -3.885 -6.375 1.00 0.30 H new ATOM 0 HD3 PRO A 71 5.389 -4.477 -4.758 1.00 0.30 H new ATOM 1055 N ARG A 72 1.437 -3.746 -7.199 1.00 0.22 N ATOM 1056 CA ARG A 72 0.372 -3.872 -8.197 1.00 0.26 C ATOM 1057 C ARG A 72 -0.845 -4.617 -7.602 1.00 0.25 C ATOM 1058 O ARG A 72 -1.990 -4.180 -7.746 1.00 0.29 O ATOM 1059 CB ARG A 72 0.885 -4.597 -9.466 1.00 0.40 C ATOM 1060 CG ARG A 72 1.435 -5.993 -9.200 1.00 0.92 C ATOM 1061 CD ARG A 72 1.857 -6.716 -10.458 1.00 0.95 C ATOM 1062 NE ARG A 72 2.941 -6.044 -11.155 1.00 0.67 N ATOM 1063 CZ ARG A 72 4.191 -6.497 -11.284 1.00 0.93 C ATOM 1064 NH1 ARG A 72 4.614 -7.564 -10.602 1.00 1.48 N ATOM 1065 NH2 ARG A 72 5.013 -5.848 -12.074 1.00 1.29 N ATOM 0 H ARG A 72 2.350 -4.064 -7.523 1.00 0.22 H new ATOM 0 HA ARG A 72 0.057 -2.869 -8.484 1.00 0.26 H new ATOM 0 HB2 ARG A 72 0.070 -4.670 -10.186 1.00 0.40 H new ATOM 0 HB3 ARG A 72 1.665 -3.992 -9.928 1.00 0.40 H new ATOM 0 HG2 ARG A 72 2.290 -5.918 -8.528 1.00 0.92 H new ATOM 0 HG3 ARG A 72 0.676 -6.584 -8.686 1.00 0.92 H new ATOM 0 HD2 ARG A 72 2.168 -7.729 -10.203 1.00 0.95 H new ATOM 0 HD3 ARG A 72 1.000 -6.804 -11.126 1.00 0.95 H new ATOM 0 HE ARG A 72 2.728 -5.144 -11.585 1.00 0.67 H new ATOM 0 HH11 ARG A 72 3.979 -8.049 -9.968 1.00 1.48 H new ATOM 0 HH12 ARG A 72 5.572 -7.894 -10.715 1.00 1.48 H new ATOM 0 HH21 ARG A 72 4.692 -5.018 -12.573 1.00 1.29 H new ATOM 0 HH22 ARG A 72 5.973 -6.173 -12.190 1.00 1.29 H new ATOM 1079 N GLU A 73 -0.557 -5.710 -6.895 1.00 0.24 N ATOM 1080 CA GLU A 73 -1.556 -6.570 -6.288 1.00 0.28 C ATOM 1081 C GLU A 73 -2.267 -5.827 -5.185 1.00 0.26 C ATOM 1082 O GLU A 73 -3.487 -5.742 -5.159 1.00 0.28 O ATOM 1083 CB GLU A 73 -0.865 -7.799 -5.704 1.00 0.34 C ATOM 1084 CG GLU A 73 -0.005 -8.544 -6.700 1.00 0.44 C ATOM 1085 CD GLU A 73 0.767 -9.673 -6.078 1.00 1.22 C ATOM 1086 OE1 GLU A 73 0.211 -10.763 -5.917 1.00 1.24 O ATOM 1087 OE2 GLU A 73 1.966 -9.492 -5.762 1.00 2.13 O ATOM 0 H GLU A 73 0.399 -6.023 -6.729 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.282 -6.874 -7.042 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.246 -7.491 -4.862 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.622 -8.478 -5.311 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -0.638 -8.938 -7.495 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.692 -7.846 -7.164 1.00 0.44 H new ATOM 1094 N LEU A 74 -1.470 -5.219 -4.325 1.00 0.26 N ATOM 1095 CA LEU A 74 -1.957 -4.542 -3.139 1.00 0.28 C ATOM 1096 C LEU A 74 -2.820 -3.346 -3.532 1.00 0.26 C ATOM 1097 O LEU A 74 -3.899 -3.146 -2.966 1.00 0.29 O ATOM 1098 CB LEU A 74 -0.732 -4.148 -2.253 1.00 0.31 C ATOM 1099 CG LEU A 74 -0.966 -3.521 -0.851 1.00 0.31 C ATOM 1100 CD1 LEU A 74 -1.353 -2.063 -0.939 1.00 0.81 C ATOM 1101 CD2 LEU A 74 -2.016 -4.305 -0.067 1.00 0.90 C ATOM 0 H LEU A 74 -0.456 -5.182 -4.432 1.00 0.26 H new ATOM 0 HA LEU A 74 -2.598 -5.199 -2.551 1.00 0.28 H new ATOM 0 HB2 LEU A 74 -0.130 -5.046 -2.112 1.00 0.31 H new ATOM 0 HB3 LEU A 74 -0.127 -3.446 -2.827 1.00 0.31 H new ATOM 0 HG LEU A 74 -0.018 -3.578 -0.316 1.00 0.31 H new ATOM 0 HD11 LEU A 74 -1.507 -1.666 0.064 1.00 0.81 H new ATOM 0 HD12 LEU A 74 -0.557 -1.505 -1.432 1.00 0.81 H new ATOM 0 HD13 LEU A 74 -2.275 -1.965 -1.513 1.00 0.81 H new ATOM 0 HD21 LEU A 74 -2.160 -3.844 0.910 1.00 0.90 H new ATOM 0 HD22 LEU A 74 -2.959 -4.298 -0.614 1.00 0.90 H new ATOM 0 HD23 LEU A 74 -1.680 -5.334 0.063 1.00 0.90 H new ATOM 1113 N LEU A 75 -2.356 -2.591 -4.513 1.00 0.23 N ATOM 1114 CA LEU A 75 -3.079 -1.447 -5.018 1.00 0.23 C ATOM 1115 C LEU A 75 -4.467 -1.876 -5.498 1.00 0.24 C ATOM 1116 O LEU A 75 -5.468 -1.411 -4.977 1.00 0.30 O ATOM 1117 CB LEU A 75 -2.295 -0.772 -6.158 1.00 0.23 C ATOM 1118 CG LEU A 75 -2.870 0.541 -6.701 1.00 0.28 C ATOM 1119 CD1 LEU A 75 -2.889 1.608 -5.618 1.00 0.34 C ATOM 1120 CD2 LEU A 75 -2.076 1.018 -7.905 1.00 0.34 C ATOM 0 H LEU A 75 -1.465 -2.758 -4.980 1.00 0.23 H new ATOM 0 HA LEU A 75 -3.196 -0.722 -4.212 1.00 0.23 H new ATOM 0 HB2 LEU A 75 -1.281 -0.581 -5.808 1.00 0.23 H new ATOM 0 HB3 LEU A 75 -2.219 -1.479 -6.985 1.00 0.23 H new ATOM 0 HG LEU A 75 -3.896 0.356 -7.019 1.00 0.28 H new ATOM 0 HD11 LEU A 75 -3.301 2.532 -6.025 1.00 0.34 H new ATOM 0 HD12 LEU A 75 -3.507 1.271 -4.786 1.00 0.34 H new ATOM 0 HD13 LEU A 75 -1.873 1.788 -5.266 1.00 0.34 H new ATOM 0 HD21 LEU A 75 -2.501 1.951 -8.275 1.00 0.34 H new ATOM 0 HD22 LEU A 75 -1.038 1.182 -7.615 1.00 0.34 H new ATOM 0 HD23 LEU A 75 -2.118 0.264 -8.691 1.00 0.34 H new ATOM 1132 N ASP A 76 -4.504 -2.828 -6.431 1.00 0.22 N ATOM 1133 CA ASP A 76 -5.768 -3.305 -7.032 1.00 0.25 C ATOM 1134 C ASP A 76 -6.731 -3.885 -6.004 1.00 0.27 C ATOM 1135 O ASP A 76 -7.931 -3.572 -6.019 1.00 0.30 O ATOM 1136 CB ASP A 76 -5.510 -4.336 -8.142 1.00 0.33 C ATOM 1137 CG ASP A 76 -6.799 -4.932 -8.705 1.00 0.46 C ATOM 1138 OD1 ASP A 76 -7.458 -4.280 -9.547 1.00 0.56 O ATOM 1139 OD2 ASP A 76 -7.190 -6.052 -8.304 1.00 0.57 O ATOM 0 H ASP A 76 -3.671 -3.292 -6.794 1.00 0.22 H new ATOM 0 HA ASP A 76 -6.240 -2.424 -7.466 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.951 -3.863 -8.949 1.00 0.33 H new ATOM 0 HB3 ASP A 76 -4.885 -5.138 -7.749 1.00 0.33 H new ATOM 1144 N LEU A 77 -6.220 -4.712 -5.103 1.00 0.30 N ATOM 1145 CA LEU A 77 -7.025 -5.345 -4.102 1.00 0.36 C ATOM 1146 C LEU A 77 -7.692 -4.330 -3.173 1.00 0.34 C ATOM 1147 O LEU A 77 -8.859 -4.498 -2.782 1.00 0.38 O ATOM 1148 CB LEU A 77 -6.187 -6.349 -3.333 1.00 0.47 C ATOM 1149 CG LEU A 77 -5.689 -7.562 -4.139 1.00 0.98 C ATOM 1150 CD1 LEU A 77 -4.844 -8.479 -3.278 1.00 1.57 C ATOM 1151 CD2 LEU A 77 -6.855 -8.327 -4.753 1.00 1.96 C ATOM 0 H LEU A 77 -5.230 -4.955 -5.057 1.00 0.30 H new ATOM 0 HA LEU A 77 -7.837 -5.876 -4.599 1.00 0.36 H new ATOM 0 HB2 LEU A 77 -5.322 -5.831 -2.920 1.00 0.47 H new ATOM 0 HB3 LEU A 77 -6.773 -6.713 -2.489 1.00 0.47 H new ATOM 0 HG LEU A 77 -5.064 -7.187 -4.949 1.00 0.98 H new ATOM 0 HD11 LEU A 77 -4.506 -9.327 -3.873 1.00 1.57 H new ATOM 0 HD12 LEU A 77 -3.980 -7.931 -2.903 1.00 1.57 H new ATOM 0 HD13 LEU A 77 -5.438 -8.839 -2.438 1.00 1.57 H new ATOM 0 HD21 LEU A 77 -6.475 -9.179 -5.317 1.00 1.96 H new ATOM 0 HD22 LEU A 77 -7.515 -8.681 -3.961 1.00 1.96 H new ATOM 0 HD23 LEU A 77 -7.411 -7.669 -5.421 1.00 1.96 H new ATOM 1163 N ILE A 78 -6.985 -3.269 -2.845 1.00 0.32 N ATOM 1164 CA ILE A 78 -7.562 -2.240 -2.015 1.00 0.34 C ATOM 1165 C ILE A 78 -8.438 -1.317 -2.861 1.00 0.31 C ATOM 1166 O ILE A 78 -9.487 -0.873 -2.410 1.00 0.39 O ATOM 1167 CB ILE A 78 -6.495 -1.436 -1.230 1.00 0.38 C ATOM 1168 CG1 ILE A 78 -5.657 -2.398 -0.385 1.00 0.46 C ATOM 1169 CG2 ILE A 78 -7.170 -0.396 -0.325 1.00 0.43 C ATOM 1170 CD1 ILE A 78 -4.538 -1.732 0.371 1.00 0.55 C ATOM 0 H ILE A 78 -6.023 -3.100 -3.137 1.00 0.32 H new ATOM 0 HA ILE A 78 -8.182 -2.733 -1.266 1.00 0.34 H new ATOM 0 HB ILE A 78 -5.849 -0.914 -1.936 1.00 0.38 H new ATOM 0 HG12 ILE A 78 -6.310 -2.905 0.325 1.00 0.46 H new ATOM 0 HG13 ILE A 78 -5.236 -3.165 -1.035 1.00 0.46 H new ATOM 0 HG21 ILE A 78 -6.408 0.161 0.220 1.00 0.43 H new ATOM 0 HG22 ILE A 78 -7.756 0.292 -0.935 1.00 0.43 H new ATOM 0 HG23 ILE A 78 -7.826 -0.901 0.383 1.00 0.43 H new ATOM 0 HD11 ILE A 78 -3.991 -2.480 0.945 1.00 0.55 H new ATOM 0 HD12 ILE A 78 -3.861 -1.248 -0.333 1.00 0.55 H new ATOM 0 HD13 ILE A 78 -4.951 -0.985 1.049 1.00 0.55 H new ATOM 1182 N ASN A 79 -8.027 -1.067 -4.109 1.00 0.29 N ATOM 1183 CA ASN A 79 -8.825 -0.248 -5.040 1.00 0.31 C ATOM 1184 C ASN A 79 -10.199 -0.846 -5.221 1.00 0.32 C ATOM 1185 O ASN A 79 -11.188 -0.130 -5.231 1.00 0.38 O ATOM 1186 CB ASN A 79 -8.160 -0.073 -6.425 1.00 0.34 C ATOM 1187 CG ASN A 79 -6.902 0.794 -6.441 1.00 0.52 C ATOM 1188 OD1 ASN A 79 -6.022 0.602 -7.270 1.00 1.14 O ATOM 1189 ND2 ASN A 79 -6.799 1.741 -5.536 1.00 0.52 N ATOM 0 H ASN A 79 -7.152 -1.416 -4.500 1.00 0.29 H new ATOM 0 HA ASN A 79 -8.897 0.741 -4.587 1.00 0.31 H new ATOM 0 HB2 ASN A 79 -7.907 -1.059 -6.815 1.00 0.34 H new ATOM 0 HB3 ASN A 79 -8.890 0.362 -7.108 1.00 0.34 H new ATOM 0 HD21 ASN A 79 -5.971 2.337 -5.513 1.00 0.52 H new ATOM 0 HD22 ASN A 79 -7.547 1.880 -4.856 1.00 0.52 H new ATOM 1196 N GLY A 80 -10.248 -2.164 -5.324 1.00 0.34 N ATOM 1197 CA GLY A 80 -11.508 -2.874 -5.433 1.00 0.42 C ATOM 1198 C GLY A 80 -12.386 -2.666 -4.213 1.00 0.45 C ATOM 1199 O GLY A 80 -13.587 -2.440 -4.336 1.00 0.53 O ATOM 0 H GLY A 80 -9.424 -2.765 -5.334 1.00 0.34 H new ATOM 0 HA2 GLY A 80 -12.039 -2.536 -6.323 1.00 0.42 H new ATOM 0 HA3 GLY A 80 -11.314 -3.939 -5.563 1.00 0.42 H new ATOM 1203 N ALA A 81 -11.772 -2.682 -3.038 1.00 0.44 N ATOM 1204 CA ALA A 81 -12.494 -2.487 -1.781 1.00 0.52 C ATOM 1205 C ALA A 81 -12.989 -1.044 -1.667 1.00 0.51 C ATOM 1206 O ALA A 81 -14.039 -0.772 -1.071 1.00 0.60 O ATOM 1207 CB ALA A 81 -11.610 -2.843 -0.594 1.00 0.59 C ATOM 0 H ALA A 81 -10.769 -2.829 -2.925 1.00 0.44 H new ATOM 0 HA ALA A 81 -13.359 -3.151 -1.775 1.00 0.52 H new ATOM 0 HB1 ALA A 81 -12.165 -2.691 0.332 1.00 0.59 H new ATOM 0 HB2 ALA A 81 -11.305 -3.887 -0.667 1.00 0.59 H new ATOM 0 HB3 ALA A 81 -10.725 -2.206 -0.595 1.00 0.59 H new ATOM 1213 N LEU A 82 -12.241 -0.135 -2.257 1.00 0.48 N ATOM 1214 CA LEU A 82 -12.594 1.257 -2.286 1.00 0.56 C ATOM 1215 C LEU A 82 -13.684 1.509 -3.324 1.00 0.59 C ATOM 1216 O LEU A 82 -14.535 2.367 -3.139 1.00 0.75 O ATOM 1217 CB LEU A 82 -11.361 2.108 -2.581 1.00 0.63 C ATOM 1218 CG LEU A 82 -10.223 2.014 -1.561 1.00 0.72 C ATOM 1219 CD1 LEU A 82 -9.067 2.912 -1.958 1.00 1.42 C ATOM 1220 CD2 LEU A 82 -10.719 2.358 -0.168 1.00 1.10 C ATOM 0 H LEU A 82 -11.364 -0.350 -2.732 1.00 0.48 H new ATOM 0 HA LEU A 82 -12.983 1.540 -1.308 1.00 0.56 H new ATOM 0 HB2 LEU A 82 -10.972 1.822 -3.558 1.00 0.63 H new ATOM 0 HB3 LEU A 82 -11.672 3.150 -2.654 1.00 0.63 H new ATOM 0 HG LEU A 82 -9.863 0.985 -1.549 1.00 0.72 H new ATOM 0 HD11 LEU A 82 -8.271 2.828 -1.218 1.00 1.42 H new ATOM 0 HD12 LEU A 82 -8.689 2.608 -2.934 1.00 1.42 H new ATOM 0 HD13 LEU A 82 -9.409 3.946 -2.007 1.00 1.42 H new ATOM 0 HD21 LEU A 82 -9.894 2.285 0.540 1.00 1.10 H new ATOM 0 HD22 LEU A 82 -11.113 3.374 -0.163 1.00 1.10 H new ATOM 0 HD23 LEU A 82 -11.507 1.662 0.120 1.00 1.10 H new ATOM 1232 N ALA A 83 -13.646 0.765 -4.414 1.00 0.57 N ATOM 1233 CA ALA A 83 -14.662 0.855 -5.461 1.00 0.67 C ATOM 1234 C ALA A 83 -16.027 0.422 -4.930 1.00 0.72 C ATOM 1235 O ALA A 83 -17.070 0.945 -5.340 1.00 0.85 O ATOM 1236 CB ALA A 83 -14.267 0.012 -6.662 1.00 0.76 C ATOM 0 H ALA A 83 -12.914 0.081 -4.604 1.00 0.57 H new ATOM 0 HA ALA A 83 -14.733 1.896 -5.777 1.00 0.67 H new ATOM 0 HB1 ALA A 83 -15.035 0.092 -7.431 1.00 0.76 H new ATOM 0 HB2 ALA A 83 -13.317 0.368 -7.060 1.00 0.76 H new ATOM 0 HB3 ALA A 83 -14.165 -1.030 -6.358 1.00 0.76 H new ATOM 1242 N GLU A 84 -16.011 -0.524 -4.010 1.00 0.77 N ATOM 1243 CA GLU A 84 -17.228 -1.018 -3.383 1.00 0.95 C ATOM 1244 C GLU A 84 -17.501 -0.290 -2.062 1.00 1.08 C ATOM 1245 O GLU A 84 -18.318 -0.731 -1.245 1.00 1.35 O ATOM 1246 CB GLU A 84 -17.156 -2.538 -3.171 1.00 1.11 C ATOM 1247 CG GLU A 84 -15.989 -3.007 -2.329 1.00 1.33 C ATOM 1248 CD GLU A 84 -15.922 -4.502 -2.207 1.00 1.89 C ATOM 1249 OE1 GLU A 84 -15.523 -5.175 -3.175 1.00 2.44 O ATOM 1250 OE2 GLU A 84 -16.281 -5.042 -1.130 1.00 2.24 O ATOM 0 H GLU A 84 -15.158 -0.972 -3.675 1.00 0.77 H new ATOM 0 HA GLU A 84 -18.061 -0.811 -4.055 1.00 0.95 H new ATOM 0 HB2 GLU A 84 -18.082 -2.869 -2.700 1.00 1.11 H new ATOM 0 HB3 GLU A 84 -17.102 -3.024 -4.145 1.00 1.11 H new ATOM 0 HG2 GLU A 84 -15.061 -2.641 -2.767 1.00 1.33 H new ATOM 0 HG3 GLU A 84 -16.066 -2.569 -1.334 1.00 1.33 H new ATOM 1257 N ALA A 85 -16.822 0.817 -1.857 1.00 1.14 N ATOM 1258 CA ALA A 85 -17.037 1.636 -0.686 1.00 1.38 C ATOM 1259 C ALA A 85 -18.048 2.711 -1.039 1.00 1.73 C ATOM 1260 O ALA A 85 -18.262 2.995 -2.233 1.00 2.12 O ATOM 1261 CB ALA A 85 -15.730 2.251 -0.207 1.00 1.46 C ATOM 0 H ALA A 85 -16.109 1.173 -2.494 1.00 1.14 H new ATOM 0 HA ALA A 85 -17.420 1.024 0.131 1.00 1.38 H new ATOM 0 HB1 ALA A 85 -15.918 2.863 0.675 1.00 1.46 H new ATOM 0 HB2 ALA A 85 -15.025 1.458 0.044 1.00 1.46 H new ATOM 0 HB3 ALA A 85 -15.309 2.873 -0.997 1.00 1.46 H new ATOM 1267 N ALA A 86 -18.650 3.305 -0.056 1.00 2.21 N ATOM 1268 CA ALA A 86 -19.677 4.286 -0.271 1.00 2.74 C ATOM 1269 C ALA A 86 -19.560 5.353 0.784 1.00 3.28 C ATOM 1270 O ALA A 86 -20.125 5.185 1.874 1.00 3.60 O ATOM 1271 CB ALA A 86 -21.059 3.636 -0.234 1.00 3.25 C ATOM 1272 OXT ALA A 86 -18.869 6.361 0.546 1.00 3.84 O ATOM 0 H ALA A 86 -18.444 3.124 0.926 1.00 2.21 H new ATOM 0 HA ALA A 86 -19.551 4.736 -1.256 1.00 2.74 H new ATOM 0 HB1 ALA A 86 -21.823 4.396 -0.399 1.00 3.25 H new ATOM 0 HB2 ALA A 86 -21.126 2.879 -1.015 1.00 3.25 H new ATOM 0 HB3 ALA A 86 -21.216 3.169 0.738 1.00 3.25 H new TER 1278 ALA A 86