USER MOD reduce.3.24.130724 H: found=0, std=0, add=613, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 613 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 33:sc= 0.13 USER MOD Set 1.2: A 48 THR OG1 : rot 71:sc= 1.07 USER MOD Single : A 3 THR OG1 : rot 40:sc= 0.4 USER MOD Single : A 6 THR OG1 : rot -68:sc= 1.03 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 24 THR OG1 : rot -14:sc= 1.24 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0283 USER MOD Single : A 40 TYR OH : rot -178:sc= -0.689 USER MOD Single : A 42 SER OG : rot 180:sc= 0.118 USER MOD Single : A 46 MET CE :methyl -158:sc= -1.97! (180deg=-2.12!) USER MOD Single : A 54 SER OG : rot -77:sc= 1.11 USER MOD Single : A 56 TYR OH : rot -132:sc= 1.11 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -58:sc= -0.873 USER MOD Single : A 79 ASN : amide:sc= -2.23! C(o=-2.2!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -14.910 7.995 0.226 1.00 1.35 N ATOM 31 CA THR A 3 -13.603 8.235 0.743 1.00 1.15 C ATOM 32 C THR A 3 -12.641 7.222 0.130 1.00 1.02 C ATOM 33 O THR A 3 -12.736 6.020 0.415 1.00 1.25 O ATOM 34 CB THR A 3 -13.644 8.090 2.274 1.00 1.52 C ATOM 35 OG1 THR A 3 -14.299 6.854 2.622 1.00 2.18 O ATOM 36 CG2 THR A 3 -14.400 9.253 2.901 1.00 1.91 C ATOM 0 HA THR A 3 -13.264 9.240 0.493 1.00 1.15 H new ATOM 0 HB THR A 3 -12.622 8.089 2.652 1.00 1.52 H new ATOM 0 HG1 THR A 3 -14.021 6.150 1.999 1.00 2.18 H new ATOM 0 HG21 THR A 3 -14.419 9.133 3.984 1.00 1.91 H new ATOM 0 HG22 THR A 3 -13.902 10.189 2.648 1.00 1.91 H new ATOM 0 HG23 THR A 3 -15.421 9.271 2.520 1.00 1.91 H new ATOM 44 N LEU A 4 -11.805 7.683 -0.772 1.00 0.80 N ATOM 45 CA LEU A 4 -10.849 6.825 -1.429 1.00 0.74 C ATOM 46 C LEU A 4 -9.524 6.867 -0.709 1.00 0.68 C ATOM 47 O LEU A 4 -9.375 7.560 0.291 1.00 0.89 O ATOM 48 CB LEU A 4 -10.671 7.200 -2.896 1.00 0.74 C ATOM 49 CG LEU A 4 -11.906 7.095 -3.796 1.00 0.89 C ATOM 50 CD1 LEU A 4 -11.529 7.419 -5.230 1.00 1.00 C ATOM 51 CD2 LEU A 4 -12.522 5.705 -3.716 1.00 1.10 C ATOM 0 H LEU A 4 -11.769 8.658 -1.069 1.00 0.80 H new ATOM 0 HA LEU A 4 -11.239 5.808 -1.394 1.00 0.74 H new ATOM 0 HB2 LEU A 4 -10.305 8.226 -2.941 1.00 0.74 H new ATOM 0 HB3 LEU A 4 -9.891 6.565 -3.316 1.00 0.74 H new ATOM 0 HG LEU A 4 -12.647 7.815 -3.448 1.00 0.89 H new ATOM 0 HD11 LEU A 4 -12.412 7.342 -5.865 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -11.132 8.433 -5.282 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -10.772 6.715 -5.575 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -13.397 5.657 -4.364 1.00 1.10 H new ATOM 0 HD22 LEU A 4 -11.791 4.964 -4.038 1.00 1.10 H new ATOM 0 HD23 LEU A 4 -12.820 5.498 -2.688 1.00 1.10 H new ATOM 63 N LEU A 5 -8.583 6.133 -1.207 1.00 0.59 N ATOM 64 CA LEU A 5 -7.290 6.022 -0.595 1.00 0.61 C ATOM 65 C LEU A 5 -6.379 7.044 -1.264 1.00 0.53 C ATOM 66 O LEU A 5 -6.283 7.070 -2.500 1.00 0.53 O ATOM 67 CB LEU A 5 -6.800 4.575 -0.825 1.00 0.76 C ATOM 68 CG LEU A 5 -5.743 4.002 0.126 1.00 0.75 C ATOM 69 CD1 LEU A 5 -4.392 4.650 -0.036 1.00 1.16 C ATOM 70 CD2 LEU A 5 -6.214 4.108 1.554 1.00 1.48 C ATOM 0 H LEU A 5 -8.687 5.585 -2.061 1.00 0.59 H new ATOM 0 HA LEU A 5 -7.305 6.221 0.477 1.00 0.61 H new ATOM 0 HB2 LEU A 5 -7.670 3.920 -0.787 1.00 0.76 H new ATOM 0 HB3 LEU A 5 -6.401 4.517 -1.838 1.00 0.76 H new ATOM 0 HG LEU A 5 -5.616 2.952 -0.138 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -3.687 4.202 0.664 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -4.036 4.500 -1.055 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -4.474 5.718 0.166 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -5.454 3.698 2.219 1.00 1.48 H new ATOM 0 HD22 LEU A 5 -6.387 5.155 1.803 1.00 1.48 H new ATOM 0 HD23 LEU A 5 -7.142 3.548 1.674 1.00 1.48 H new ATOM 82 N THR A 6 -5.753 7.900 -0.493 1.00 0.60 N ATOM 83 CA THR A 6 -4.920 8.919 -1.082 1.00 0.62 C ATOM 84 C THR A 6 -3.467 8.472 -1.182 1.00 0.56 C ATOM 85 O THR A 6 -3.056 7.497 -0.528 1.00 0.55 O ATOM 86 CB THR A 6 -5.017 10.285 -0.338 1.00 0.80 C ATOM 87 OG1 THR A 6 -4.623 10.141 1.043 1.00 0.88 O ATOM 88 CG2 THR A 6 -6.433 10.841 -0.404 1.00 0.93 C ATOM 0 H THR A 6 -5.802 7.913 0.526 1.00 0.60 H new ATOM 0 HA THR A 6 -5.306 9.071 -2.090 1.00 0.62 H new ATOM 0 HB THR A 6 -4.340 10.980 -0.834 1.00 0.80 H new ATOM 0 HG1 THR A 6 -5.286 9.597 1.517 1.00 0.88 H new ATOM 0 HG21 THR A 6 -6.474 11.795 0.122 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.718 10.989 -1.446 1.00 0.93 H new ATOM 0 HG23 THR A 6 -7.122 10.138 0.064 1.00 0.93 H new ATOM 96 N THR A 7 -2.693 9.182 -1.977 1.00 0.59 N ATOM 97 CA THR A 7 -1.278 8.934 -2.124 1.00 0.58 C ATOM 98 C THR A 7 -0.579 9.086 -0.780 1.00 0.47 C ATOM 99 O THR A 7 0.295 8.288 -0.426 1.00 0.45 O ATOM 100 CB THR A 7 -0.681 9.908 -3.151 1.00 0.70 C ATOM 101 OG1 THR A 7 -1.168 11.238 -2.887 1.00 1.31 O ATOM 102 CG2 THR A 7 -1.050 9.495 -4.568 1.00 1.10 C ATOM 0 H THR A 7 -3.036 9.957 -2.545 1.00 0.59 H new ATOM 0 HA THR A 7 -1.129 7.914 -2.480 1.00 0.58 H new ATOM 0 HB THR A 7 0.405 9.888 -3.062 1.00 0.70 H new ATOM 0 HG1 THR A 7 -0.787 11.862 -3.540 1.00 1.31 H new ATOM 0 HG21 THR A 7 -0.616 10.200 -5.277 1.00 1.10 H new ATOM 0 HG22 THR A 7 -0.664 8.495 -4.768 1.00 1.10 H new ATOM 0 HG23 THR A 7 -2.135 9.494 -4.676 1.00 1.10 H new ATOM 110 N ASP A 8 -1.009 10.100 -0.026 1.00 0.52 N ATOM 111 CA ASP A 8 -0.484 10.387 1.304 1.00 0.54 C ATOM 112 C ASP A 8 -0.701 9.200 2.214 1.00 0.48 C ATOM 113 O ASP A 8 0.206 8.792 2.925 1.00 0.52 O ATOM 114 CB ASP A 8 -1.149 11.635 1.926 1.00 0.71 C ATOM 115 CG ASP A 8 -0.926 12.903 1.132 1.00 1.19 C ATOM 116 OD1 ASP A 8 0.100 13.578 1.323 1.00 1.67 O ATOM 117 OD2 ASP A 8 -1.774 13.243 0.283 1.00 1.79 O ATOM 0 H ASP A 8 -1.737 10.748 -0.327 1.00 0.52 H new ATOM 0 HA ASP A 8 0.582 10.586 1.198 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.221 11.457 2.017 1.00 0.71 H new ATOM 0 HB3 ASP A 8 -0.763 11.776 2.935 1.00 0.71 H new ATOM 122 N ASP A 9 -1.903 8.610 2.148 1.00 0.50 N ATOM 123 CA ASP A 9 -2.245 7.450 2.998 1.00 0.59 C ATOM 124 C ASP A 9 -1.343 6.300 2.705 1.00 0.52 C ATOM 125 O ASP A 9 -0.806 5.681 3.620 1.00 0.60 O ATOM 126 CB ASP A 9 -3.682 6.940 2.804 1.00 0.80 C ATOM 127 CG ASP A 9 -4.756 7.908 3.139 1.00 1.24 C ATOM 128 OD1 ASP A 9 -4.711 8.482 4.254 1.00 1.68 O ATOM 129 OD2 ASP A 9 -5.648 8.148 2.297 1.00 2.00 O ATOM 0 H ASP A 9 -2.651 8.910 1.523 1.00 0.50 H new ATOM 0 HA ASP A 9 -2.133 7.813 4.020 1.00 0.59 H new ATOM 0 HB2 ASP A 9 -3.803 6.635 1.764 1.00 0.80 H new ATOM 0 HB3 ASP A 9 -3.818 6.048 3.415 1.00 0.80 H new ATOM 134 N LEU A 10 -1.184 6.011 1.427 1.00 0.46 N ATOM 135 CA LEU A 10 -0.374 4.895 0.997 1.00 0.48 C ATOM 136 C LEU A 10 1.074 5.099 1.383 1.00 0.45 C ATOM 137 O LEU A 10 1.678 4.238 2.005 1.00 0.51 O ATOM 138 CB LEU A 10 -0.501 4.674 -0.511 1.00 0.52 C ATOM 139 CG LEU A 10 0.311 3.505 -1.078 1.00 0.65 C ATOM 140 CD1 LEU A 10 -0.108 2.198 -0.432 1.00 1.07 C ATOM 141 CD2 LEU A 10 0.151 3.425 -2.577 1.00 1.19 C ATOM 0 H LEU A 10 -1.610 6.540 0.666 1.00 0.46 H new ATOM 0 HA LEU A 10 -0.741 4.002 1.504 1.00 0.48 H new ATOM 0 HB2 LEU A 10 -1.552 4.513 -0.749 1.00 0.52 H new ATOM 0 HB3 LEU A 10 -0.195 5.587 -1.021 1.00 0.52 H new ATOM 0 HG LEU A 10 1.363 3.680 -0.851 1.00 0.65 H new ATOM 0 HD11 LEU A 10 0.481 1.381 -0.849 1.00 1.07 H new ATOM 0 HD12 LEU A 10 0.059 2.254 0.644 1.00 1.07 H new ATOM 0 HD13 LEU A 10 -1.166 2.019 -0.626 1.00 1.07 H new ATOM 0 HD21 LEU A 10 0.735 2.589 -2.961 1.00 1.19 H new ATOM 0 HD22 LEU A 10 -0.900 3.277 -2.823 1.00 1.19 H new ATOM 0 HD23 LEU A 10 0.503 4.352 -3.030 1.00 1.19 H new ATOM 153 N ARG A 11 1.599 6.262 1.061 1.00 0.42 N ATOM 154 CA ARG A 11 2.986 6.591 1.339 1.00 0.47 C ATOM 155 C ARG A 11 3.259 6.534 2.833 1.00 0.47 C ATOM 156 O ARG A 11 4.282 6.002 3.267 1.00 0.53 O ATOM 157 CB ARG A 11 3.308 7.955 0.753 1.00 0.56 C ATOM 158 CG ARG A 11 4.744 8.414 0.892 1.00 0.83 C ATOM 159 CD ARG A 11 4.969 9.656 0.048 1.00 0.87 C ATOM 160 NE ARG A 11 4.020 10.713 0.387 1.00 0.97 N ATOM 161 CZ ARG A 11 3.309 11.433 -0.494 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.431 11.216 -1.815 1.00 1.87 N ATOM 163 NH2 ARG A 11 2.485 12.361 -0.054 1.00 1.87 N ATOM 0 H ARG A 11 1.079 7.008 0.599 1.00 0.42 H new ATOM 0 HA ARG A 11 3.639 5.856 0.868 1.00 0.47 H new ATOM 0 HB2 ARG A 11 3.052 7.943 -0.306 1.00 0.56 H new ATOM 0 HB3 ARG A 11 2.663 8.694 1.228 1.00 0.56 H new ATOM 0 HG2 ARG A 11 4.968 8.628 1.937 1.00 0.83 H new ATOM 0 HG3 ARG A 11 5.422 7.621 0.576 1.00 0.83 H new ATOM 0 HD2 ARG A 11 5.986 10.018 0.196 1.00 0.87 H new ATOM 0 HD3 ARG A 11 4.871 9.402 -1.008 1.00 0.87 H new ATOM 0 HE ARG A 11 3.887 10.921 1.377 1.00 0.97 H new ATOM 0 HH11 ARG A 11 4.069 10.498 -2.157 1.00 1.87 H new ATOM 0 HH12 ARG A 11 2.885 11.770 -2.475 1.00 1.87 H new ATOM 0 HH21 ARG A 11 2.392 12.527 0.948 1.00 1.87 H new ATOM 0 HH22 ARG A 11 1.940 12.914 -0.715 1.00 1.87 H new ATOM 177 N ARG A 12 2.320 7.036 3.620 1.00 0.46 N ATOM 178 CA ARG A 12 2.445 6.956 5.049 1.00 0.52 C ATOM 179 C ARG A 12 2.372 5.526 5.541 1.00 0.55 C ATOM 180 O ARG A 12 3.127 5.147 6.424 1.00 0.65 O ATOM 181 CB ARG A 12 1.426 7.808 5.785 1.00 0.53 C ATOM 182 CG ARG A 12 1.672 9.303 5.691 1.00 1.03 C ATOM 183 CD ARG A 12 1.058 10.003 6.880 1.00 1.16 C ATOM 184 NE ARG A 12 1.646 9.474 8.122 1.00 1.72 N ATOM 185 CZ ARG A 12 1.289 9.776 9.369 1.00 2.32 C ATOM 186 NH1 ARG A 12 0.456 10.771 9.610 1.00 2.40 N ATOM 187 NH2 ARG A 12 1.825 9.110 10.377 1.00 3.33 N ATOM 0 H ARG A 12 1.473 7.498 3.288 1.00 0.46 H new ATOM 0 HA ARG A 12 3.433 7.357 5.276 1.00 0.52 H new ATOM 0 HB2 ARG A 12 0.434 7.590 5.389 1.00 0.53 H new ATOM 0 HB3 ARG A 12 1.420 7.519 6.836 1.00 0.53 H new ATOM 0 HG2 ARG A 12 2.743 9.502 5.655 1.00 1.03 H new ATOM 0 HG3 ARG A 12 1.244 9.693 4.768 1.00 1.03 H new ATOM 0 HD2 ARG A 12 1.232 11.077 6.812 1.00 1.16 H new ATOM 0 HD3 ARG A 12 -0.022 9.854 6.885 1.00 1.16 H new ATOM 0 HE ARG A 12 2.408 8.805 8.016 1.00 1.72 H new ATOM 0 HH11 ARG A 12 0.078 11.318 8.837 1.00 2.40 H new ATOM 0 HH12 ARG A 12 0.190 10.993 10.570 1.00 2.40 H new ATOM 0 HH21 ARG A 12 2.506 8.372 10.196 1.00 3.33 H new ATOM 0 HH22 ARG A 12 1.558 9.334 11.336 1.00 3.33 H new ATOM 201 N ALA A 13 1.486 4.734 4.946 1.00 0.52 N ATOM 202 CA ALA A 13 1.292 3.341 5.330 1.00 0.58 C ATOM 203 C ALA A 13 2.589 2.549 5.255 1.00 0.59 C ATOM 204 O ALA A 13 2.894 1.798 6.175 1.00 0.67 O ATOM 205 CB ALA A 13 0.205 2.687 4.496 1.00 0.62 C ATOM 0 H ALA A 13 0.882 5.040 4.183 1.00 0.52 H new ATOM 0 HA ALA A 13 0.967 3.336 6.370 1.00 0.58 H new ATOM 0 HB1 ALA A 13 0.084 1.649 4.806 1.00 0.62 H new ATOM 0 HB2 ALA A 13 -0.734 3.221 4.640 1.00 0.62 H new ATOM 0 HB3 ALA A 13 0.484 2.721 3.443 1.00 0.62 H new ATOM 211 N LEU A 14 3.356 2.732 4.171 1.00 0.56 N ATOM 212 CA LEU A 14 4.661 2.084 4.045 1.00 0.63 C ATOM 213 C LEU A 14 5.585 2.468 5.199 1.00 0.73 C ATOM 214 O LEU A 14 6.155 1.598 5.857 1.00 0.95 O ATOM 215 CB LEU A 14 5.350 2.382 2.694 1.00 0.64 C ATOM 216 CG LEU A 14 4.865 1.598 1.457 1.00 0.72 C ATOM 217 CD1 LEU A 14 3.493 2.021 0.991 1.00 1.05 C ATOM 218 CD2 LEU A 14 5.875 1.688 0.329 1.00 1.24 C ATOM 0 H LEU A 14 3.095 3.318 3.378 1.00 0.56 H new ATOM 0 HA LEU A 14 4.470 1.012 4.084 1.00 0.63 H new ATOM 0 HB2 LEU A 14 5.234 3.445 2.485 1.00 0.64 H new ATOM 0 HB3 LEU A 14 6.417 2.196 2.813 1.00 0.64 H new ATOM 0 HG LEU A 14 4.777 0.556 1.765 1.00 0.72 H new ATOM 0 HD11 LEU A 14 3.208 1.433 0.118 1.00 1.05 H new ATOM 0 HD12 LEU A 14 2.771 1.857 1.791 1.00 1.05 H new ATOM 0 HD13 LEU A 14 3.508 3.078 0.727 1.00 1.05 H new ATOM 0 HD21 LEU A 14 5.510 1.127 -0.532 1.00 1.24 H new ATOM 0 HD22 LEU A 14 6.016 2.732 0.049 1.00 1.24 H new ATOM 0 HD23 LEU A 14 6.826 1.269 0.658 1.00 1.24 H new ATOM 230 N VAL A 15 5.683 3.771 5.467 1.00 0.69 N ATOM 231 CA VAL A 15 6.531 4.304 6.550 1.00 0.80 C ATOM 232 C VAL A 15 6.102 3.721 7.905 1.00 0.85 C ATOM 233 O VAL A 15 6.923 3.145 8.625 1.00 1.00 O ATOM 234 CB VAL A 15 6.454 5.860 6.613 1.00 0.85 C ATOM 235 CG1 VAL A 15 7.330 6.408 7.736 1.00 0.98 C ATOM 236 CG2 VAL A 15 6.869 6.471 5.287 1.00 0.93 C ATOM 0 H VAL A 15 5.181 4.490 4.945 1.00 0.69 H new ATOM 0 HA VAL A 15 7.559 4.011 6.336 1.00 0.80 H new ATOM 0 HB VAL A 15 5.419 6.133 6.819 1.00 0.85 H new ATOM 0 HG11 VAL A 15 7.257 7.495 7.757 1.00 0.98 H new ATOM 0 HG12 VAL A 15 6.993 6.003 8.691 1.00 0.98 H new ATOM 0 HG13 VAL A 15 8.366 6.117 7.564 1.00 0.98 H new ATOM 0 HG21 VAL A 15 6.808 7.557 5.352 1.00 0.93 H new ATOM 0 HG22 VAL A 15 7.893 6.178 5.056 1.00 0.93 H new ATOM 0 HG23 VAL A 15 6.204 6.117 4.499 1.00 0.93 H new ATOM 246 N GLU A 16 4.806 3.858 8.220 1.00 0.83 N ATOM 247 CA GLU A 16 4.226 3.384 9.489 1.00 0.98 C ATOM 248 C GLU A 16 4.457 1.878 9.673 1.00 1.01 C ATOM 249 O GLU A 16 4.584 1.384 10.808 1.00 1.21 O ATOM 250 CB GLU A 16 2.709 3.632 9.519 1.00 1.12 C ATOM 251 CG GLU A 16 2.259 5.080 9.353 1.00 1.25 C ATOM 252 CD GLU A 16 2.708 6.003 10.451 1.00 1.62 C ATOM 253 OE1 GLU A 16 2.303 5.794 11.607 1.00 1.93 O ATOM 254 OE2 GLU A 16 3.499 6.922 10.194 1.00 2.18 O ATOM 0 H GLU A 16 4.127 4.302 7.601 1.00 0.83 H new ATOM 0 HA GLU A 16 4.717 3.937 10.290 1.00 0.98 H new ATOM 0 HB2 GLU A 16 2.249 3.038 8.729 1.00 1.12 H new ATOM 0 HB3 GLU A 16 2.320 3.259 10.466 1.00 1.12 H new ATOM 0 HG2 GLU A 16 2.635 5.457 8.402 1.00 1.25 H new ATOM 0 HG3 GLU A 16 1.171 5.105 9.297 1.00 1.25 H new ATOM 261 N SER A 17 4.473 1.154 8.571 1.00 0.92 N ATOM 262 CA SER A 17 4.659 -0.272 8.598 1.00 1.03 C ATOM 263 C SER A 17 6.144 -0.615 8.742 1.00 1.14 C ATOM 264 O SER A 17 6.509 -1.522 9.490 1.00 1.40 O ATOM 265 CB SER A 17 4.072 -0.911 7.324 1.00 0.97 C ATOM 266 OG SER A 17 4.055 -2.326 7.414 1.00 1.65 O ATOM 0 H SER A 17 4.357 1.543 7.635 1.00 0.92 H new ATOM 0 HA SER A 17 4.131 -0.677 9.461 1.00 1.03 H new ATOM 0 HB2 SER A 17 3.058 -0.543 7.165 1.00 0.97 H new ATOM 0 HB3 SER A 17 4.661 -0.607 6.459 1.00 0.97 H new ATOM 0 HG SER A 17 3.910 -2.593 8.346 1.00 1.65 H new ATOM 272 N ALA A 18 6.993 0.128 8.051 1.00 1.07 N ATOM 273 CA ALA A 18 8.422 -0.124 8.053 1.00 1.24 C ATOM 274 C ALA A 18 9.044 0.152 9.417 1.00 1.33 C ATOM 275 O ALA A 18 9.790 -0.681 9.942 1.00 1.59 O ATOM 276 CB ALA A 18 9.109 0.684 6.965 1.00 1.29 C ATOM 0 H ALA A 18 6.710 0.921 7.475 1.00 1.07 H new ATOM 0 HA ALA A 18 8.571 -1.183 7.841 1.00 1.24 H new ATOM 0 HB1 ALA A 18 10.180 0.481 6.983 1.00 1.29 H new ATOM 0 HB2 ALA A 18 8.703 0.405 5.993 1.00 1.29 H new ATOM 0 HB3 ALA A 18 8.938 1.747 7.138 1.00 1.29 H new ATOM 282 N GLY A 19 8.732 1.290 9.995 1.00 1.34 N ATOM 283 CA GLY A 19 9.271 1.611 11.285 1.00 1.54 C ATOM 284 C GLY A 19 9.181 3.074 11.584 1.00 1.61 C ATOM 285 O GLY A 19 8.092 3.645 11.579 1.00 2.24 O ATOM 0 H GLY A 19 8.115 1.997 9.594 1.00 1.34 H new ATOM 0 HA2 GLY A 19 8.735 1.051 12.051 1.00 1.54 H new ATOM 0 HA3 GLY A 19 10.313 1.295 11.331 1.00 1.54 H new ATOM 289 N GLU A 20 10.321 3.687 11.805 1.00 1.53 N ATOM 290 CA GLU A 20 10.392 5.108 12.133 1.00 1.66 C ATOM 291 C GLU A 20 10.509 5.919 10.868 1.00 1.69 C ATOM 292 O GLU A 20 10.276 7.140 10.841 1.00 2.04 O ATOM 293 CB GLU A 20 11.581 5.396 13.046 1.00 2.11 C ATOM 294 CG GLU A 20 11.523 4.746 14.418 1.00 2.61 C ATOM 295 CD GLU A 20 10.438 5.315 15.287 1.00 3.24 C ATOM 296 OE1 GLU A 20 10.631 6.402 15.852 1.00 3.36 O ATOM 297 OE2 GLU A 20 9.391 4.672 15.450 1.00 3.97 O ATOM 0 H GLU A 20 11.229 3.223 11.765 1.00 1.53 H new ATOM 0 HA GLU A 20 9.479 5.387 12.659 1.00 1.66 H new ATOM 0 HB2 GLU A 20 12.491 5.066 12.545 1.00 2.11 H new ATOM 0 HB3 GLU A 20 11.663 6.475 13.177 1.00 2.11 H new ATOM 0 HG2 GLU A 20 11.363 3.674 14.301 1.00 2.61 H new ATOM 0 HG3 GLU A 20 12.484 4.872 14.916 1.00 2.61 H new ATOM 304 N THR A 21 10.856 5.236 9.852 1.00 1.88 N ATOM 305 CA THR A 21 11.071 5.789 8.561 1.00 2.20 C ATOM 306 C THR A 21 10.985 4.646 7.524 1.00 2.10 C ATOM 307 O THR A 21 10.589 3.526 7.879 1.00 2.75 O ATOM 308 CB THR A 21 12.452 6.550 8.505 1.00 2.92 C ATOM 309 OG1 THR A 21 12.602 7.288 7.280 1.00 3.25 O ATOM 310 CG2 THR A 21 13.633 5.588 8.675 1.00 3.47 C ATOM 0 H THR A 21 11.007 4.228 9.890 1.00 1.88 H new ATOM 0 HA THR A 21 10.305 6.529 8.329 1.00 2.20 H new ATOM 0 HB THR A 21 12.452 7.254 9.337 1.00 2.92 H new ATOM 0 HG1 THR A 21 13.467 7.748 7.279 1.00 3.25 H new ATOM 0 HG21 THR A 21 14.567 6.148 8.631 1.00 3.47 H new ATOM 0 HG22 THR A 21 13.556 5.085 9.639 1.00 3.47 H new ATOM 0 HG23 THR A 21 13.616 4.847 7.876 1.00 3.47 H new ATOM 318 N ASP A 22 11.361 4.904 6.290 1.00 1.66 N ATOM 319 CA ASP A 22 11.322 3.889 5.247 1.00 1.92 C ATOM 320 C ASP A 22 12.719 3.627 4.697 1.00 2.00 C ATOM 321 O ASP A 22 13.145 2.476 4.605 1.00 2.52 O ATOM 322 CB ASP A 22 10.329 4.254 4.107 1.00 2.44 C ATOM 323 CG ASP A 22 10.669 5.539 3.376 1.00 3.14 C ATOM 324 OD1 ASP A 22 10.229 6.624 3.797 1.00 3.81 O ATOM 325 OD2 ASP A 22 11.353 5.482 2.332 1.00 3.47 O ATOM 0 H ASP A 22 11.700 5.814 5.978 1.00 1.66 H new ATOM 0 HA ASP A 22 10.953 2.970 5.703 1.00 1.92 H new ATOM 0 HB2 ASP A 22 10.302 3.436 3.387 1.00 2.44 H new ATOM 0 HB3 ASP A 22 9.327 4.342 4.527 1.00 2.44 H new ATOM 330 N GLY A 23 13.444 4.690 4.372 1.00 1.96 N ATOM 331 CA GLY A 23 14.773 4.550 3.837 1.00 2.29 C ATOM 332 C GLY A 23 14.754 4.015 2.427 1.00 1.79 C ATOM 333 O GLY A 23 15.662 3.294 2.017 1.00 2.14 O ATOM 0 H GLY A 23 13.126 5.654 4.473 1.00 1.96 H new ATOM 0 HA2 GLY A 23 15.275 5.517 3.852 1.00 2.29 H new ATOM 0 HA3 GLY A 23 15.352 3.880 4.472 1.00 2.29 H new ATOM 337 N THR A 24 13.712 4.332 1.700 1.00 1.42 N ATOM 338 CA THR A 24 13.560 3.884 0.350 1.00 1.57 C ATOM 339 C THR A 24 13.346 5.089 -0.570 1.00 1.79 C ATOM 340 O THR A 24 13.535 6.251 -0.151 1.00 2.50 O ATOM 341 CB THR A 24 12.346 2.899 0.222 1.00 2.00 C ATOM 342 OG1 THR A 24 11.123 3.563 0.563 1.00 2.76 O ATOM 343 CG2 THR A 24 12.512 1.710 1.146 1.00 2.01 C ATOM 0 H THR A 24 12.943 4.912 2.036 1.00 1.42 H new ATOM 0 HA THR A 24 14.466 3.354 0.057 1.00 1.57 H new ATOM 0 HB THR A 24 12.313 2.558 -0.813 1.00 2.00 H new ATOM 0 HG1 THR A 24 11.325 4.407 1.018 1.00 2.76 H new ATOM 0 HG21 THR A 24 11.657 1.043 1.038 1.00 2.01 H new ATOM 0 HG22 THR A 24 13.425 1.174 0.889 1.00 2.01 H new ATOM 0 HG23 THR A 24 12.573 2.057 2.178 1.00 2.01 H new ATOM 351 N ASP A 25 12.951 4.826 -1.796 1.00 1.60 N ATOM 352 CA ASP A 25 12.570 5.864 -2.727 1.00 1.91 C ATOM 353 C ASP A 25 11.093 5.987 -2.619 1.00 1.36 C ATOM 354 O ASP A 25 10.363 5.161 -3.146 1.00 1.34 O ATOM 355 CB ASP A 25 12.944 5.522 -4.182 1.00 2.62 C ATOM 356 CG ASP A 25 14.421 5.486 -4.453 1.00 3.27 C ATOM 357 OD1 ASP A 25 15.060 4.425 -4.256 1.00 3.79 O ATOM 358 OD2 ASP A 25 14.997 6.539 -4.826 1.00 3.69 O ATOM 0 H ASP A 25 12.885 3.882 -2.177 1.00 1.60 H new ATOM 0 HA ASP A 25 13.095 6.787 -2.482 1.00 1.91 H new ATOM 0 HB2 ASP A 25 12.517 4.552 -4.435 1.00 2.62 H new ATOM 0 HB3 ASP A 25 12.484 6.255 -4.844 1.00 2.62 H new ATOM 363 N LEU A 26 10.644 6.942 -1.874 1.00 1.18 N ATOM 364 CA LEU A 26 9.250 7.058 -1.628 1.00 0.83 C ATOM 365 C LEU A 26 8.810 8.522 -1.689 1.00 0.82 C ATOM 366 O LEU A 26 7.629 8.836 -1.536 1.00 0.85 O ATOM 367 CB LEU A 26 9.004 6.499 -0.247 1.00 1.19 C ATOM 368 CG LEU A 26 7.594 6.145 0.099 1.00 0.80 C ATOM 369 CD1 LEU A 26 7.144 4.945 -0.722 1.00 0.94 C ATOM 370 CD2 LEU A 26 7.508 5.868 1.563 1.00 0.87 C ATOM 0 H LEU A 26 11.224 7.652 -1.426 1.00 1.18 H new ATOM 0 HA LEU A 26 8.679 6.515 -2.382 1.00 0.83 H new ATOM 0 HB2 LEU A 26 9.617 5.605 -0.129 1.00 1.19 H new ATOM 0 HB3 LEU A 26 9.359 7.227 0.482 1.00 1.19 H new ATOM 0 HG LEU A 26 6.929 6.976 -0.138 1.00 0.80 H new ATOM 0 HD11 LEU A 26 6.115 4.693 -0.464 1.00 0.94 H new ATOM 0 HD12 LEU A 26 7.203 5.187 -1.783 1.00 0.94 H new ATOM 0 HD13 LEU A 26 7.791 4.094 -0.507 1.00 0.94 H new ATOM 0 HD21 LEU A 26 6.482 5.609 1.825 1.00 0.87 H new ATOM 0 HD22 LEU A 26 8.168 5.038 1.816 1.00 0.87 H new ATOM 0 HD23 LEU A 26 7.811 6.755 2.120 1.00 0.87 H new ATOM 382 N SER A 27 9.764 9.402 -1.905 1.00 0.91 N ATOM 383 CA SER A 27 9.522 10.825 -1.952 1.00 0.99 C ATOM 384 C SER A 27 8.594 11.249 -3.097 1.00 1.04 C ATOM 385 O SER A 27 8.924 11.094 -4.279 1.00 1.44 O ATOM 386 CB SER A 27 10.856 11.566 -2.002 1.00 1.16 C ATOM 387 OG SER A 27 11.743 10.963 -2.945 1.00 1.55 O ATOM 0 H SER A 27 10.740 9.145 -2.054 1.00 0.91 H new ATOM 0 HA SER A 27 8.990 11.098 -1.041 1.00 0.99 H new ATOM 0 HB2 SER A 27 10.687 12.608 -2.272 1.00 1.16 H new ATOM 0 HB3 SER A 27 11.315 11.563 -1.013 1.00 1.16 H new ATOM 0 HG SER A 27 12.590 11.457 -2.960 1.00 1.55 H new ATOM 393 N GLY A 28 7.431 11.761 -2.724 1.00 1.36 N ATOM 394 CA GLY A 28 6.470 12.271 -3.676 1.00 1.53 C ATOM 395 C GLY A 28 5.873 11.203 -4.571 1.00 1.44 C ATOM 396 O GLY A 28 4.967 10.468 -4.161 1.00 2.11 O ATOM 0 H GLY A 28 7.132 11.832 -1.752 1.00 1.36 H new ATOM 0 HA2 GLY A 28 5.666 12.770 -3.135 1.00 1.53 H new ATOM 0 HA3 GLY A 28 6.953 13.025 -4.298 1.00 1.53 H new ATOM 400 N ASP A 29 6.392 11.106 -5.775 1.00 1.11 N ATOM 401 CA ASP A 29 5.878 10.172 -6.759 1.00 1.05 C ATOM 402 C ASP A 29 6.573 8.852 -6.641 1.00 0.88 C ATOM 403 O ASP A 29 7.714 8.686 -7.084 1.00 1.07 O ATOM 404 CB ASP A 29 5.995 10.697 -8.196 1.00 1.32 C ATOM 405 CG ASP A 29 5.202 11.950 -8.437 1.00 1.67 C ATOM 406 OD1 ASP A 29 3.948 11.889 -8.422 1.00 2.27 O ATOM 407 OD2 ASP A 29 5.798 13.014 -8.672 1.00 2.12 O ATOM 0 H ASP A 29 7.178 11.668 -6.101 1.00 1.11 H new ATOM 0 HA ASP A 29 4.816 10.049 -6.546 1.00 1.05 H new ATOM 0 HB2 ASP A 29 7.044 10.890 -8.421 1.00 1.32 H new ATOM 0 HB3 ASP A 29 5.658 9.924 -8.887 1.00 1.32 H new ATOM 412 N PHE A 30 5.896 7.926 -6.039 1.00 0.67 N ATOM 413 CA PHE A 30 6.420 6.596 -5.824 1.00 0.55 C ATOM 414 C PHE A 30 5.542 5.566 -6.528 1.00 0.42 C ATOM 415 O PHE A 30 5.725 4.371 -6.379 1.00 0.41 O ATOM 416 CB PHE A 30 6.479 6.298 -4.306 1.00 0.56 C ATOM 417 CG PHE A 30 5.129 6.313 -3.613 1.00 0.54 C ATOM 418 CD1 PHE A 30 4.508 7.507 -3.292 1.00 0.68 C ATOM 419 CD2 PHE A 30 4.486 5.131 -3.297 1.00 0.52 C ATOM 420 CE1 PHE A 30 3.277 7.524 -2.679 1.00 0.74 C ATOM 421 CE2 PHE A 30 3.256 5.141 -2.681 1.00 0.60 C ATOM 422 CZ PHE A 30 2.650 6.338 -2.372 1.00 0.69 C ATOM 0 H PHE A 30 4.953 8.064 -5.676 1.00 0.67 H new ATOM 0 HA PHE A 30 7.427 6.537 -6.238 1.00 0.55 H new ATOM 0 HB2 PHE A 30 6.940 5.321 -4.157 1.00 0.56 H new ATOM 0 HB3 PHE A 30 7.127 7.033 -3.828 1.00 0.56 H new ATOM 0 HD1 PHE A 30 4.998 8.441 -3.527 1.00 0.68 H new ATOM 0 HD2 PHE A 30 4.955 4.188 -3.537 1.00 0.52 H new ATOM 0 HE1 PHE A 30 2.804 8.465 -2.439 1.00 0.74 H new ATOM 0 HE2 PHE A 30 2.766 4.210 -2.440 1.00 0.60 H new ATOM 0 HZ PHE A 30 1.684 6.346 -1.889 1.00 0.69 H new ATOM 432 N LEU A 31 4.611 6.045 -7.325 1.00 0.39 N ATOM 433 CA LEU A 31 3.625 5.174 -7.952 1.00 0.35 C ATOM 434 C LEU A 31 4.198 4.372 -9.104 1.00 0.38 C ATOM 435 O LEU A 31 3.784 3.243 -9.328 1.00 0.50 O ATOM 436 CB LEU A 31 2.361 5.942 -8.403 1.00 0.39 C ATOM 437 CG LEU A 31 1.365 6.403 -7.311 1.00 0.54 C ATOM 438 CD1 LEU A 31 1.986 7.382 -6.325 1.00 1.17 C ATOM 439 CD2 LEU A 31 0.133 7.012 -7.954 1.00 1.45 C ATOM 0 H LEU A 31 4.511 7.033 -7.558 1.00 0.39 H new ATOM 0 HA LEU A 31 3.329 4.468 -7.176 1.00 0.35 H new ATOM 0 HB2 LEU A 31 2.685 6.825 -8.954 1.00 0.39 H new ATOM 0 HB3 LEU A 31 1.818 5.309 -9.105 1.00 0.39 H new ATOM 0 HG LEU A 31 1.081 5.518 -6.741 1.00 0.54 H new ATOM 0 HD11 LEU A 31 1.243 7.671 -5.582 1.00 1.17 H new ATOM 0 HD12 LEU A 31 2.832 6.909 -5.826 1.00 1.17 H new ATOM 0 HD13 LEU A 31 2.329 8.268 -6.859 1.00 1.17 H new ATOM 0 HD21 LEU A 31 -0.562 7.333 -7.178 1.00 1.45 H new ATOM 0 HD22 LEU A 31 0.425 7.871 -8.558 1.00 1.45 H new ATOM 0 HD23 LEU A 31 -0.351 6.270 -8.589 1.00 1.45 H new ATOM 451 N ASP A 32 5.188 4.919 -9.781 1.00 0.44 N ATOM 452 CA ASP A 32 5.757 4.269 -10.970 1.00 0.57 C ATOM 453 C ASP A 32 6.984 3.423 -10.590 1.00 0.48 C ATOM 454 O ASP A 32 7.807 3.030 -11.422 1.00 0.54 O ATOM 455 CB ASP A 32 6.097 5.336 -12.028 1.00 0.84 C ATOM 456 CG ASP A 32 6.516 4.759 -13.366 1.00 1.69 C ATOM 457 OD1 ASP A 32 5.810 3.868 -13.892 1.00 2.45 O ATOM 458 OD2 ASP A 32 7.560 5.182 -13.913 1.00 2.24 O ATOM 0 H ASP A 32 5.622 5.810 -9.538 1.00 0.44 H new ATOM 0 HA ASP A 32 5.022 3.588 -11.400 1.00 0.57 H new ATOM 0 HB2 ASP A 32 5.228 5.978 -12.176 1.00 0.84 H new ATOM 0 HB3 ASP A 32 6.900 5.968 -11.648 1.00 0.84 H new ATOM 463 N LEU A 33 7.061 3.111 -9.337 1.00 0.43 N ATOM 464 CA LEU A 33 8.130 2.313 -8.784 1.00 0.40 C ATOM 465 C LEU A 33 7.641 0.896 -8.579 1.00 0.33 C ATOM 466 O LEU A 33 6.500 0.607 -8.869 1.00 0.36 O ATOM 467 CB LEU A 33 8.525 2.907 -7.450 1.00 0.44 C ATOM 468 CG LEU A 33 9.097 4.328 -7.507 1.00 0.57 C ATOM 469 CD1 LEU A 33 9.465 4.804 -6.124 1.00 0.67 C ATOM 470 CD2 LEU A 33 10.310 4.392 -8.426 1.00 0.71 C ATOM 0 H LEU A 33 6.371 3.406 -8.646 1.00 0.43 H new ATOM 0 HA LEU A 33 8.985 2.304 -9.460 1.00 0.40 H new ATOM 0 HB2 LEU A 33 7.650 2.911 -6.800 1.00 0.44 H new ATOM 0 HB3 LEU A 33 9.264 2.254 -6.985 1.00 0.44 H new ATOM 0 HG LEU A 33 8.327 4.985 -7.912 1.00 0.57 H new ATOM 0 HD11 LEU A 33 9.869 5.814 -6.183 1.00 0.67 H new ATOM 0 HD12 LEU A 33 8.577 4.805 -5.491 1.00 0.67 H new ATOM 0 HD13 LEU A 33 10.214 4.137 -5.697 1.00 0.67 H new ATOM 0 HD21 LEU A 33 10.696 5.411 -8.448 1.00 0.71 H new ATOM 0 HD22 LEU A 33 11.083 3.719 -8.055 1.00 0.71 H new ATOM 0 HD23 LEU A 33 10.020 4.092 -9.433 1.00 0.71 H new ATOM 482 N ARG A 34 8.487 0.019 -8.085 1.00 0.31 N ATOM 483 CA ARG A 34 8.067 -1.340 -7.766 1.00 0.32 C ATOM 484 C ARG A 34 8.394 -1.642 -6.331 1.00 0.36 C ATOM 485 O ARG A 34 9.433 -1.208 -5.831 1.00 0.48 O ATOM 486 CB ARG A 34 8.737 -2.396 -8.642 1.00 0.43 C ATOM 487 CG ARG A 34 8.453 -2.294 -10.117 1.00 0.59 C ATOM 488 CD ARG A 34 8.987 -3.519 -10.826 1.00 0.89 C ATOM 489 NE ARG A 34 8.883 -3.426 -12.277 1.00 1.94 N ATOM 490 CZ ARG A 34 8.556 -4.432 -13.076 1.00 2.65 C ATOM 491 NH1 ARG A 34 7.971 -5.515 -12.579 1.00 2.65 N ATOM 492 NH2 ARG A 34 8.727 -4.314 -14.384 1.00 3.76 N ATOM 0 H ARG A 34 9.469 0.216 -7.894 1.00 0.31 H new ATOM 0 HA ARG A 34 6.994 -1.385 -7.951 1.00 0.32 H new ATOM 0 HB2 ARG A 34 9.815 -2.335 -8.493 1.00 0.43 H new ATOM 0 HB3 ARG A 34 8.423 -3.381 -8.297 1.00 0.43 H new ATOM 0 HG2 ARG A 34 7.380 -2.204 -10.285 1.00 0.59 H new ATOM 0 HG3 ARG A 34 8.916 -1.395 -10.525 1.00 0.59 H new ATOM 0 HD2 ARG A 34 10.031 -3.665 -10.550 1.00 0.89 H new ATOM 0 HD3 ARG A 34 8.441 -4.398 -10.483 1.00 0.89 H new ATOM 0 HE ARG A 34 9.076 -2.522 -12.708 1.00 1.94 H new ATOM 0 HH11 ARG A 34 7.772 -5.574 -11.580 1.00 2.65 H new ATOM 0 HH12 ARG A 34 7.720 -6.288 -13.196 1.00 2.65 H new ATOM 0 HH21 ARG A 34 9.109 -3.452 -14.773 1.00 3.76 H new ATOM 0 HH22 ARG A 34 8.477 -5.085 -15.003 1.00 3.76 H new ATOM 506 N PHE A 35 7.537 -2.403 -5.674 1.00 0.35 N ATOM 507 CA PHE A 35 7.755 -2.758 -4.278 1.00 0.41 C ATOM 508 C PHE A 35 9.010 -3.575 -4.089 1.00 0.48 C ATOM 509 O PHE A 35 9.814 -3.276 -3.213 1.00 0.54 O ATOM 510 CB PHE A 35 6.565 -3.483 -3.675 1.00 0.41 C ATOM 511 CG PHE A 35 5.372 -2.613 -3.450 1.00 0.39 C ATOM 512 CD1 PHE A 35 5.440 -1.548 -2.564 1.00 0.40 C ATOM 513 CD2 PHE A 35 4.177 -2.878 -4.082 1.00 0.42 C ATOM 514 CE1 PHE A 35 4.335 -0.764 -2.318 1.00 0.44 C ATOM 515 CE2 PHE A 35 3.072 -2.094 -3.842 1.00 0.46 C ATOM 516 CZ PHE A 35 3.151 -1.039 -2.955 1.00 0.46 C ATOM 0 H PHE A 35 6.685 -2.788 -6.081 1.00 0.35 H new ATOM 0 HA PHE A 35 7.879 -1.814 -3.747 1.00 0.41 H new ATOM 0 HB2 PHE A 35 6.283 -4.306 -4.332 1.00 0.41 H new ATOM 0 HB3 PHE A 35 6.865 -3.923 -2.724 1.00 0.41 H new ATOM 0 HD1 PHE A 35 6.371 -1.331 -2.061 1.00 0.40 H new ATOM 0 HD2 PHE A 35 4.107 -3.707 -4.771 1.00 0.42 H new ATOM 0 HE1 PHE A 35 4.400 0.063 -1.627 1.00 0.44 H new ATOM 0 HE2 PHE A 35 2.141 -2.304 -4.348 1.00 0.46 H new ATOM 0 HZ PHE A 35 2.280 -0.430 -2.762 1.00 0.46 H new ATOM 526 N GLU A 36 9.189 -4.579 -4.930 1.00 0.56 N ATOM 527 CA GLU A 36 10.361 -5.443 -4.864 1.00 0.70 C ATOM 528 C GLU A 36 11.641 -4.628 -5.019 1.00 0.69 C ATOM 529 O GLU A 36 12.621 -4.851 -4.308 1.00 0.80 O ATOM 530 CB GLU A 36 10.304 -6.518 -5.940 1.00 0.88 C ATOM 531 CG GLU A 36 9.104 -7.444 -5.851 1.00 1.65 C ATOM 532 CD GLU A 36 9.159 -8.521 -6.901 1.00 2.01 C ATOM 533 OE1 GLU A 36 8.646 -8.313 -8.011 1.00 2.71 O ATOM 534 OE2 GLU A 36 9.772 -9.576 -6.659 1.00 2.26 O ATOM 0 H GLU A 36 8.533 -4.819 -5.673 1.00 0.56 H new ATOM 0 HA GLU A 36 10.364 -5.925 -3.886 1.00 0.70 H new ATOM 0 HB2 GLU A 36 10.301 -6.035 -6.917 1.00 0.88 H new ATOM 0 HB3 GLU A 36 11.213 -7.117 -5.884 1.00 0.88 H new ATOM 0 HG2 GLU A 36 9.068 -7.900 -4.862 1.00 1.65 H new ATOM 0 HG3 GLU A 36 8.187 -6.866 -5.969 1.00 1.65 H new ATOM 541 N ASP A 37 11.602 -3.646 -5.910 1.00 0.67 N ATOM 542 CA ASP A 37 12.762 -2.801 -6.167 1.00 0.76 C ATOM 543 C ASP A 37 13.077 -1.902 -4.977 1.00 0.72 C ATOM 544 O ASP A 37 14.240 -1.719 -4.631 1.00 0.87 O ATOM 545 CB ASP A 37 12.600 -1.978 -7.444 1.00 0.88 C ATOM 546 CG ASP A 37 13.800 -1.094 -7.712 1.00 1.13 C ATOM 547 OD1 ASP A 37 14.872 -1.621 -8.076 1.00 1.43 O ATOM 548 OD2 ASP A 37 13.695 0.140 -7.563 1.00 1.61 O ATOM 0 H ASP A 37 10.780 -3.414 -6.467 1.00 0.67 H new ATOM 0 HA ASP A 37 13.610 -3.470 -6.315 1.00 0.76 H new ATOM 0 HB2 ASP A 37 12.449 -2.649 -8.290 1.00 0.88 H new ATOM 0 HB3 ASP A 37 11.706 -1.360 -7.364 1.00 0.88 H new ATOM 553 N ILE A 38 12.045 -1.394 -4.311 1.00 0.59 N ATOM 554 CA ILE A 38 12.259 -0.546 -3.134 1.00 0.62 C ATOM 555 C ILE A 38 12.460 -1.367 -1.847 1.00 0.60 C ATOM 556 O ILE A 38 12.440 -0.830 -0.748 1.00 0.66 O ATOM 557 CB ILE A 38 11.160 0.544 -2.920 1.00 0.61 C ATOM 558 CG1 ILE A 38 9.766 -0.088 -2.750 1.00 0.52 C ATOM 559 CG2 ILE A 38 11.171 1.546 -4.066 1.00 0.70 C ATOM 560 CD1 ILE A 38 8.644 0.910 -2.519 1.00 0.57 C ATOM 0 H ILE A 38 11.067 -1.548 -4.557 1.00 0.59 H new ATOM 0 HA ILE A 38 13.184 -0.013 -3.353 1.00 0.62 H new ATOM 0 HB ILE A 38 11.390 1.076 -1.997 1.00 0.61 H new ATOM 0 HG12 ILE A 38 9.536 -0.674 -3.640 1.00 0.52 H new ATOM 0 HG13 ILE A 38 9.796 -0.782 -1.910 1.00 0.52 H new ATOM 0 HG21 ILE A 38 10.399 2.297 -3.900 1.00 0.70 H new ATOM 0 HG22 ILE A 38 12.146 2.032 -4.115 1.00 0.70 H new ATOM 0 HG23 ILE A 38 10.976 1.027 -5.005 1.00 0.70 H new ATOM 0 HD11 ILE A 38 7.699 0.377 -2.410 1.00 0.57 H new ATOM 0 HD12 ILE A 38 8.845 1.480 -1.612 1.00 0.57 H new ATOM 0 HD13 ILE A 38 8.581 1.590 -3.369 1.00 0.57 H new ATOM 572 N GLY A 39 12.705 -2.650 -2.005 1.00 0.57 N ATOM 573 CA GLY A 39 13.020 -3.504 -0.873 1.00 0.58 C ATOM 574 C GLY A 39 11.807 -3.918 -0.062 1.00 0.50 C ATOM 575 O GLY A 39 11.934 -4.319 1.102 1.00 0.57 O ATOM 0 H GLY A 39 12.693 -3.128 -2.906 1.00 0.57 H new ATOM 0 HA2 GLY A 39 13.526 -4.399 -1.235 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.721 -2.983 -0.221 1.00 0.58 H new ATOM 579 N TYR A 40 10.651 -3.843 -0.656 1.00 0.43 N ATOM 580 CA TYR A 40 9.438 -4.249 0.008 1.00 0.41 C ATOM 581 C TYR A 40 9.027 -5.633 -0.403 1.00 0.45 C ATOM 582 O TYR A 40 9.259 -6.054 -1.541 1.00 0.67 O ATOM 583 CB TYR A 40 8.301 -3.255 -0.216 1.00 0.44 C ATOM 584 CG TYR A 40 8.248 -2.152 0.809 1.00 0.49 C ATOM 585 CD1 TYR A 40 9.173 -1.119 0.817 1.00 0.66 C ATOM 586 CD2 TYR A 40 7.257 -2.153 1.778 1.00 0.61 C ATOM 587 CE1 TYR A 40 9.111 -0.120 1.768 1.00 0.88 C ATOM 588 CE2 TYR A 40 7.182 -1.164 2.726 1.00 0.86 C ATOM 589 CZ TYR A 40 8.117 -0.144 2.720 1.00 0.98 C ATOM 590 OH TYR A 40 8.057 0.854 3.661 1.00 1.26 O ATOM 0 H TYR A 40 10.519 -3.502 -1.608 1.00 0.43 H new ATOM 0 HA TYR A 40 9.652 -4.262 1.077 1.00 0.41 H new ATOM 0 HB2 TYR A 40 8.407 -2.813 -1.207 1.00 0.44 H new ATOM 0 HB3 TYR A 40 7.353 -3.793 -0.207 1.00 0.44 H new ATOM 0 HD1 TYR A 40 9.952 -1.096 0.070 1.00 0.66 H new ATOM 0 HD2 TYR A 40 6.528 -2.950 1.787 1.00 0.61 H new ATOM 0 HE1 TYR A 40 9.840 0.677 1.765 1.00 0.88 H new ATOM 0 HE2 TYR A 40 6.400 -1.181 3.471 1.00 0.86 H new ATOM 0 HH TYR A 40 7.318 0.677 4.279 1.00 1.26 H new ATOM 600 N ASP A 41 8.479 -6.349 0.532 1.00 0.48 N ATOM 601 CA ASP A 41 7.981 -7.683 0.303 1.00 0.59 C ATOM 602 C ASP A 41 6.485 -7.696 0.519 1.00 0.45 C ATOM 603 O ASP A 41 5.912 -6.728 1.029 1.00 0.39 O ATOM 604 CB ASP A 41 8.641 -8.713 1.234 1.00 0.85 C ATOM 605 CG ASP A 41 8.285 -8.508 2.689 1.00 1.50 C ATOM 606 OD1 ASP A 41 8.997 -7.755 3.390 1.00 2.01 O ATOM 607 OD2 ASP A 41 7.298 -9.095 3.158 1.00 2.11 O ATOM 0 H ASP A 41 8.361 -6.023 1.491 1.00 0.48 H new ATOM 0 HA ASP A 41 8.224 -7.961 -0.722 1.00 0.59 H new ATOM 0 HB2 ASP A 41 8.339 -9.715 0.930 1.00 0.85 H new ATOM 0 HB3 ASP A 41 9.723 -8.657 1.119 1.00 0.85 H new ATOM 612 N SER A 42 5.887 -8.803 0.195 1.00 0.45 N ATOM 613 CA SER A 42 4.456 -9.000 0.237 1.00 0.41 C ATOM 614 C SER A 42 3.873 -8.958 1.660 1.00 0.33 C ATOM 615 O SER A 42 2.786 -8.431 1.869 1.00 0.30 O ATOM 616 CB SER A 42 4.179 -10.326 -0.404 1.00 0.50 C ATOM 617 OG SER A 42 5.155 -11.278 0.129 1.00 0.71 O ATOM 0 H SER A 42 6.396 -9.630 -0.119 1.00 0.45 H new ATOM 0 HA SER A 42 3.972 -8.181 -0.295 1.00 0.41 H new ATOM 0 HB2 SER A 42 3.163 -10.654 -0.185 1.00 0.50 H new ATOM 0 HB3 SER A 42 4.264 -10.254 -1.488 1.00 0.50 H new ATOM 0 HG SER A 42 5.002 -12.161 -0.269 1.00 0.71 H new ATOM 622 N LEU A 43 4.601 -9.470 2.635 1.00 0.35 N ATOM 623 CA LEU A 43 4.088 -9.521 3.992 1.00 0.37 C ATOM 624 C LEU A 43 4.216 -8.153 4.632 1.00 0.33 C ATOM 625 O LEU A 43 3.424 -7.773 5.510 1.00 0.38 O ATOM 626 CB LEU A 43 4.791 -10.596 4.817 1.00 0.49 C ATOM 627 CG LEU A 43 4.216 -10.855 6.214 1.00 0.63 C ATOM 628 CD1 LEU A 43 2.759 -11.290 6.131 1.00 1.02 C ATOM 629 CD2 LEU A 43 5.032 -11.908 6.921 1.00 1.03 C ATOM 0 H LEU A 43 5.539 -9.853 2.516 1.00 0.35 H new ATOM 0 HA LEU A 43 3.034 -9.795 3.959 1.00 0.37 H new ATOM 0 HB2 LEU A 43 4.766 -11.530 4.256 1.00 0.49 H new ATOM 0 HB3 LEU A 43 5.839 -10.317 4.923 1.00 0.49 H new ATOM 0 HG LEU A 43 4.262 -9.925 6.781 1.00 0.63 H new ATOM 0 HD11 LEU A 43 2.375 -11.468 7.135 1.00 1.02 H new ATOM 0 HD12 LEU A 43 2.172 -10.507 5.651 1.00 1.02 H new ATOM 0 HD13 LEU A 43 2.686 -12.208 5.547 1.00 1.02 H new ATOM 0 HD21 LEU A 43 4.616 -12.085 7.913 1.00 1.03 H new ATOM 0 HD22 LEU A 43 5.008 -12.834 6.346 1.00 1.03 H new ATOM 0 HD23 LEU A 43 6.063 -11.567 7.016 1.00 1.03 H new ATOM 641 N ALA A 44 5.207 -7.402 4.185 1.00 0.33 N ATOM 642 CA ALA A 44 5.349 -6.021 4.593 1.00 0.37 C ATOM 643 C ALA A 44 4.166 -5.235 4.053 1.00 0.31 C ATOM 644 O ALA A 44 3.592 -4.384 4.737 1.00 0.35 O ATOM 645 CB ALA A 44 6.652 -5.433 4.087 1.00 0.46 C ATOM 0 H ALA A 44 5.925 -7.729 3.538 1.00 0.33 H new ATOM 0 HA ALA A 44 5.369 -5.966 5.681 1.00 0.37 H new ATOM 0 HB1 ALA A 44 6.732 -4.395 4.409 1.00 0.46 H new ATOM 0 HB2 ALA A 44 7.489 -6.003 4.490 1.00 0.46 H new ATOM 0 HB3 ALA A 44 6.673 -5.478 2.998 1.00 0.46 H new ATOM 651 N LEU A 45 3.766 -5.584 2.836 1.00 0.26 N ATOM 652 CA LEU A 45 2.625 -4.966 2.178 1.00 0.25 C ATOM 653 C LEU A 45 1.327 -5.288 2.900 1.00 0.28 C ATOM 654 O LEU A 45 0.426 -4.469 2.939 1.00 0.29 O ATOM 655 CB LEU A 45 2.541 -5.395 0.715 1.00 0.28 C ATOM 656 CG LEU A 45 3.718 -4.982 -0.147 1.00 0.34 C ATOM 657 CD1 LEU A 45 3.549 -5.478 -1.567 1.00 0.39 C ATOM 658 CD2 LEU A 45 3.879 -3.480 -0.117 1.00 0.40 C ATOM 0 H LEU A 45 4.225 -6.304 2.278 1.00 0.26 H new ATOM 0 HA LEU A 45 2.772 -3.887 2.214 1.00 0.25 H new ATOM 0 HB2 LEU A 45 2.446 -6.480 0.676 1.00 0.28 H new ATOM 0 HB3 LEU A 45 1.631 -4.979 0.283 1.00 0.28 H new ATOM 0 HG LEU A 45 4.622 -5.438 0.258 1.00 0.34 H new ATOM 0 HD11 LEU A 45 4.406 -5.169 -2.165 1.00 0.39 H new ATOM 0 HD12 LEU A 45 3.480 -6.566 -1.567 1.00 0.39 H new ATOM 0 HD13 LEU A 45 2.638 -5.057 -1.993 1.00 0.39 H new ATOM 0 HD21 LEU A 45 4.727 -3.192 -0.739 1.00 0.40 H new ATOM 0 HD22 LEU A 45 2.973 -3.009 -0.498 1.00 0.40 H new ATOM 0 HD23 LEU A 45 4.054 -3.153 0.908 1.00 0.40 H new ATOM 670 N MET A 46 1.246 -6.480 3.480 1.00 0.34 N ATOM 671 CA MET A 46 0.074 -6.892 4.264 1.00 0.44 C ATOM 672 C MET A 46 -0.106 -5.975 5.456 1.00 0.40 C ATOM 673 O MET A 46 -1.209 -5.563 5.777 1.00 0.45 O ATOM 674 CB MET A 46 0.228 -8.322 4.791 1.00 0.71 C ATOM 675 CG MET A 46 0.417 -9.378 3.731 1.00 0.38 C ATOM 676 SD MET A 46 -0.954 -9.474 2.569 1.00 1.64 S ATOM 677 CE MET A 46 -2.325 -9.755 3.687 1.00 2.26 C ATOM 0 H MET A 46 1.980 -7.186 3.425 1.00 0.34 H new ATOM 0 HA MET A 46 -0.790 -6.839 3.602 1.00 0.44 H new ATOM 0 HB2 MET A 46 1.081 -8.353 5.469 1.00 0.71 H new ATOM 0 HB3 MET A 46 -0.655 -8.573 5.379 1.00 0.71 H new ATOM 0 HG2 MET A 46 1.336 -9.171 3.182 1.00 0.38 H new ATOM 0 HG3 MET A 46 0.545 -10.348 4.213 1.00 0.38 H new ATOM 0 HE1 MET A 46 -3.150 -10.215 3.143 1.00 2.26 H new ATOM 0 HE2 MET A 46 -2.008 -10.417 4.493 1.00 2.26 H new ATOM 0 HE3 MET A 46 -2.653 -8.804 4.107 1.00 2.26 H new ATOM 687 N GLU A 47 0.998 -5.650 6.087 1.00 0.40 N ATOM 688 CA GLU A 47 1.012 -4.823 7.280 1.00 0.46 C ATOM 689 C GLU A 47 0.755 -3.351 6.857 1.00 0.43 C ATOM 690 O GLU A 47 0.091 -2.580 7.563 1.00 0.53 O ATOM 691 CB GLU A 47 2.379 -5.024 7.949 1.00 0.54 C ATOM 692 CG GLU A 47 2.428 -4.862 9.471 1.00 1.22 C ATOM 693 CD GLU A 47 2.160 -3.467 9.969 1.00 1.77 C ATOM 694 OE1 GLU A 47 3.068 -2.610 9.880 1.00 2.22 O ATOM 695 OE2 GLU A 47 1.071 -3.211 10.496 1.00 2.46 O ATOM 0 H GLU A 47 1.924 -5.954 5.786 1.00 0.40 H new ATOM 0 HA GLU A 47 0.235 -5.092 7.995 1.00 0.46 H new ATOM 0 HB2 GLU A 47 2.736 -6.024 7.701 1.00 0.54 H new ATOM 0 HB3 GLU A 47 3.081 -4.316 7.508 1.00 0.54 H new ATOM 0 HG2 GLU A 47 1.699 -5.538 9.917 1.00 1.22 H new ATOM 0 HG3 GLU A 47 3.411 -5.176 9.824 1.00 1.22 H new ATOM 702 N THR A 48 1.252 -3.005 5.680 1.00 0.33 N ATOM 703 CA THR A 48 1.000 -1.714 5.061 1.00 0.33 C ATOM 704 C THR A 48 -0.516 -1.561 4.812 1.00 0.31 C ATOM 705 O THR A 48 -1.163 -0.644 5.346 1.00 0.36 O ATOM 706 CB THR A 48 1.752 -1.644 3.705 1.00 0.32 C ATOM 707 OG1 THR A 48 3.170 -1.738 3.921 1.00 0.37 O ATOM 708 CG2 THR A 48 1.425 -0.361 2.945 1.00 0.38 C ATOM 0 H THR A 48 1.847 -3.618 5.123 1.00 0.33 H new ATOM 0 HA THR A 48 1.348 -0.915 5.715 1.00 0.33 H new ATOM 0 HB THR A 48 1.420 -2.486 3.098 1.00 0.32 H new ATOM 0 HG1 THR A 48 3.399 -2.650 4.198 1.00 0.37 H new ATOM 0 HG21 THR A 48 1.970 -0.348 2.001 1.00 0.38 H new ATOM 0 HG22 THR A 48 0.354 -0.319 2.746 1.00 0.38 H new ATOM 0 HG23 THR A 48 1.717 0.501 3.544 1.00 0.38 H new ATOM 716 N ALA A 49 -1.061 -2.481 4.014 1.00 0.29 N ATOM 717 CA ALA A 49 -2.463 -2.498 3.650 1.00 0.31 C ATOM 718 C ALA A 49 -3.348 -2.527 4.877 1.00 0.29 C ATOM 719 O ALA A 49 -4.326 -1.810 4.928 1.00 0.27 O ATOM 720 CB ALA A 49 -2.767 -3.685 2.748 1.00 0.35 C ATOM 0 H ALA A 49 -0.525 -3.244 3.600 1.00 0.29 H new ATOM 0 HA ALA A 49 -2.677 -1.580 3.103 1.00 0.31 H new ATOM 0 HB1 ALA A 49 -3.825 -3.681 2.485 1.00 0.35 H new ATOM 0 HB2 ALA A 49 -2.167 -3.615 1.840 1.00 0.35 H new ATOM 0 HB3 ALA A 49 -2.527 -4.611 3.271 1.00 0.35 H new ATOM 726 N ALA A 50 -2.940 -3.309 5.884 1.00 0.33 N ATOM 727 CA ALA A 50 -3.665 -3.469 7.164 1.00 0.37 C ATOM 728 C ALA A 50 -4.052 -2.141 7.776 1.00 0.33 C ATOM 729 O ALA A 50 -5.148 -1.986 8.284 1.00 0.34 O ATOM 730 CB ALA A 50 -2.808 -4.216 8.162 1.00 0.47 C ATOM 0 H ALA A 50 -2.083 -3.860 5.838 1.00 0.33 H new ATOM 0 HA ALA A 50 -4.573 -4.028 6.938 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.354 -4.327 9.099 1.00 0.47 H new ATOM 0 HB2 ALA A 50 -2.564 -5.202 7.766 1.00 0.47 H new ATOM 0 HB3 ALA A 50 -1.889 -3.659 8.341 1.00 0.47 H new ATOM 736 N ARG A 51 -3.162 -1.182 7.691 1.00 0.34 N ATOM 737 CA ARG A 51 -3.375 0.138 8.271 1.00 0.36 C ATOM 738 C ARG A 51 -4.499 0.861 7.534 1.00 0.33 C ATOM 739 O ARG A 51 -5.296 1.601 8.123 1.00 0.42 O ATOM 740 CB ARG A 51 -2.095 0.950 8.148 1.00 0.44 C ATOM 741 CG ARG A 51 -2.178 2.345 8.711 1.00 0.54 C ATOM 742 CD ARG A 51 -1.036 3.193 8.214 1.00 0.88 C ATOM 743 NE ARG A 51 -1.095 4.553 8.763 1.00 1.06 N ATOM 744 CZ ARG A 51 -1.395 5.668 8.074 1.00 1.91 C ATOM 745 NH1 ARG A 51 -1.655 5.614 6.771 1.00 2.92 N ATOM 746 NH2 ARG A 51 -1.435 6.842 8.690 1.00 2.00 N ATOM 0 H ARG A 51 -2.264 -1.287 7.218 1.00 0.34 H new ATOM 0 HA ARG A 51 -3.649 0.027 9.320 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -1.292 0.415 8.655 1.00 0.44 H new ATOM 0 HB3 ARG A 51 -1.821 1.014 7.095 1.00 0.44 H new ATOM 0 HG2 ARG A 51 -3.126 2.801 8.426 1.00 0.54 H new ATOM 0 HG3 ARG A 51 -2.159 2.304 9.800 1.00 0.54 H new ATOM 0 HD2 ARG A 51 -0.090 2.729 8.491 1.00 0.88 H new ATOM 0 HD3 ARG A 51 -1.062 3.238 7.125 1.00 0.88 H new ATOM 0 HE ARG A 51 -0.890 4.662 9.756 1.00 1.06 H new ATOM 0 HH11 ARG A 51 -1.628 4.719 6.282 1.00 2.92 H new ATOM 0 HH12 ARG A 51 -1.881 6.467 6.260 1.00 2.92 H new ATOM 0 HH21 ARG A 51 -1.238 6.901 9.689 1.00 2.00 H new ATOM 0 HH22 ARG A 51 -1.663 7.686 8.165 1.00 2.00 H new ATOM 760 N LEU A 52 -4.566 0.641 6.269 1.00 0.28 N ATOM 761 CA LEU A 52 -5.541 1.292 5.467 1.00 0.30 C ATOM 762 C LEU A 52 -6.860 0.525 5.515 1.00 0.30 C ATOM 763 O LEU A 52 -7.937 1.135 5.543 1.00 0.37 O ATOM 764 CB LEU A 52 -4.989 1.496 4.059 1.00 0.31 C ATOM 765 CG LEU A 52 -3.654 2.287 4.018 1.00 0.35 C ATOM 766 CD1 LEU A 52 -3.158 2.467 2.607 1.00 0.41 C ATOM 767 CD2 LEU A 52 -3.803 3.643 4.698 1.00 0.40 C ATOM 0 H LEU A 52 -3.949 0.007 5.762 1.00 0.28 H new ATOM 0 HA LEU A 52 -5.762 2.285 5.859 1.00 0.30 H new ATOM 0 HB2 LEU A 52 -4.838 0.522 3.593 1.00 0.31 H new ATOM 0 HB3 LEU A 52 -5.732 2.024 3.461 1.00 0.31 H new ATOM 0 HG LEU A 52 -2.915 1.700 4.564 1.00 0.35 H new ATOM 0 HD11 LEU A 52 -2.222 3.025 2.619 1.00 0.41 H new ATOM 0 HD12 LEU A 52 -2.993 1.490 2.152 1.00 0.41 H new ATOM 0 HD13 LEU A 52 -3.900 3.016 2.028 1.00 0.41 H new ATOM 0 HD21 LEU A 52 -2.854 4.177 4.656 1.00 0.40 H new ATOM 0 HD22 LEU A 52 -4.570 4.224 4.186 1.00 0.40 H new ATOM 0 HD23 LEU A 52 -4.092 3.498 5.739 1.00 0.40 H new ATOM 779 N GLU A 53 -6.767 -0.811 5.567 1.00 0.27 N ATOM 780 CA GLU A 53 -7.919 -1.671 5.743 1.00 0.30 C ATOM 781 C GLU A 53 -8.639 -1.322 7.028 1.00 0.33 C ATOM 782 O GLU A 53 -9.833 -1.056 7.020 1.00 0.35 O ATOM 783 CB GLU A 53 -7.518 -3.140 5.821 1.00 0.33 C ATOM 784 CG GLU A 53 -6.771 -3.661 4.631 1.00 0.37 C ATOM 785 CD GLU A 53 -6.551 -5.147 4.733 1.00 0.58 C ATOM 786 OE1 GLU A 53 -7.439 -5.919 4.318 1.00 0.71 O ATOM 787 OE2 GLU A 53 -5.517 -5.574 5.273 1.00 0.91 O ATOM 0 H GLU A 53 -5.884 -1.315 5.487 1.00 0.27 H new ATOM 0 HA GLU A 53 -8.566 -1.517 4.879 1.00 0.30 H new ATOM 0 HB2 GLU A 53 -6.902 -3.285 6.709 1.00 0.33 H new ATOM 0 HB3 GLU A 53 -8.418 -3.739 5.956 1.00 0.33 H new ATOM 0 HG2 GLU A 53 -7.328 -3.435 3.722 1.00 0.37 H new ATOM 0 HG3 GLU A 53 -5.810 -3.153 4.551 1.00 0.37 H new ATOM 794 N SER A 54 -7.878 -1.302 8.116 1.00 0.37 N ATOM 795 CA SER A 54 -8.389 -1.033 9.452 1.00 0.44 C ATOM 796 C SER A 54 -9.103 0.322 9.524 1.00 0.43 C ATOM 797 O SER A 54 -10.246 0.413 9.979 1.00 0.52 O ATOM 798 CB SER A 54 -7.222 -1.100 10.462 1.00 0.54 C ATOM 799 OG SER A 54 -6.161 -0.255 10.068 1.00 1.44 O ATOM 0 H SER A 54 -6.873 -1.475 8.093 1.00 0.37 H new ATOM 0 HA SER A 54 -9.130 -1.791 9.703 1.00 0.44 H new ATOM 0 HB2 SER A 54 -7.575 -0.808 11.451 1.00 0.54 H new ATOM 0 HB3 SER A 54 -6.864 -2.126 10.541 1.00 0.54 H new ATOM 0 HG SER A 54 -5.661 -0.677 9.338 1.00 1.44 H new ATOM 805 N ARG A 55 -8.436 1.352 9.031 1.00 0.44 N ATOM 806 CA ARG A 55 -8.955 2.705 9.078 1.00 0.50 C ATOM 807 C ARG A 55 -10.196 2.892 8.204 1.00 0.50 C ATOM 808 O ARG A 55 -11.206 3.426 8.663 1.00 0.62 O ATOM 809 CB ARG A 55 -7.870 3.706 8.685 1.00 0.59 C ATOM 810 CG ARG A 55 -8.317 5.159 8.698 1.00 0.97 C ATOM 811 CD ARG A 55 -7.180 6.071 8.318 1.00 1.13 C ATOM 812 NE ARG A 55 -7.582 7.470 8.213 1.00 1.24 N ATOM 813 CZ ARG A 55 -7.118 8.314 7.289 1.00 1.64 C ATOM 814 NH1 ARG A 55 -6.256 7.876 6.372 1.00 1.93 N ATOM 815 NH2 ARG A 55 -7.500 9.580 7.296 1.00 2.25 N ATOM 0 H ARG A 55 -7.521 1.272 8.588 1.00 0.44 H new ATOM 0 HA ARG A 55 -9.262 2.891 10.107 1.00 0.50 H new ATOM 0 HB2 ARG A 55 -7.026 3.593 9.365 1.00 0.59 H new ATOM 0 HB3 ARG A 55 -7.510 3.459 7.686 1.00 0.59 H new ATOM 0 HG2 ARG A 55 -9.146 5.295 8.004 1.00 0.97 H new ATOM 0 HG3 ARG A 55 -8.685 5.422 9.690 1.00 0.97 H new ATOM 0 HD2 ARG A 55 -6.386 5.981 9.060 1.00 1.13 H new ATOM 0 HD3 ARG A 55 -6.764 5.746 7.365 1.00 1.13 H new ATOM 0 HE ARG A 55 -8.260 7.825 8.888 1.00 1.24 H new ATOM 0 HH11 ARG A 55 -5.955 6.901 6.379 1.00 1.93 H new ATOM 0 HH12 ARG A 55 -5.897 8.515 5.663 1.00 1.93 H new ATOM 0 HH21 ARG A 55 -8.150 9.913 8.008 1.00 2.25 H new ATOM 0 HH22 ARG A 55 -7.145 10.224 6.589 1.00 2.25 H new ATOM 829 N TYR A 56 -10.135 2.451 6.964 1.00 0.42 N ATOM 830 CA TYR A 56 -11.234 2.677 6.042 1.00 0.44 C ATOM 831 C TYR A 56 -12.359 1.661 6.196 1.00 0.43 C ATOM 832 O TYR A 56 -13.490 1.913 5.774 1.00 0.52 O ATOM 833 CB TYR A 56 -10.740 2.774 4.591 1.00 0.44 C ATOM 834 CG TYR A 56 -9.982 4.062 4.285 1.00 0.49 C ATOM 835 CD1 TYR A 56 -10.664 5.185 3.840 1.00 0.62 C ATOM 836 CD2 TYR A 56 -8.601 4.157 4.444 1.00 0.48 C ATOM 837 CE1 TYR A 56 -10.006 6.365 3.562 1.00 0.71 C ATOM 838 CE2 TYR A 56 -7.928 5.343 4.172 1.00 0.55 C ATOM 839 CZ TYR A 56 -8.643 6.448 3.729 1.00 0.69 C ATOM 840 OH TYR A 56 -8.002 7.649 3.468 1.00 0.77 O ATOM 0 H TYR A 56 -9.345 1.939 6.572 1.00 0.42 H new ATOM 0 HA TYR A 56 -11.666 3.642 6.307 1.00 0.44 H new ATOM 0 HB2 TYR A 56 -10.092 1.923 4.380 1.00 0.44 H new ATOM 0 HB3 TYR A 56 -11.595 2.698 3.920 1.00 0.44 H new ATOM 0 HD1 TYR A 56 -11.735 5.134 3.708 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -8.045 3.296 4.784 1.00 0.48 H new ATOM 0 HE1 TYR A 56 -10.561 7.224 3.213 1.00 0.71 H new ATOM 0 HE2 TYR A 56 -6.858 5.404 4.304 1.00 0.55 H new ATOM 0 HH TYR A 56 -7.220 7.486 2.900 1.00 0.77 H new ATOM 850 N GLY A 57 -12.060 0.538 6.809 1.00 0.38 N ATOM 851 CA GLY A 57 -13.062 -0.479 7.030 1.00 0.41 C ATOM 852 C GLY A 57 -13.249 -1.358 5.816 1.00 0.39 C ATOM 853 O GLY A 57 -14.383 -1.661 5.416 1.00 0.51 O ATOM 0 H GLY A 57 -11.132 0.306 7.163 1.00 0.38 H new ATOM 0 HA2 GLY A 57 -12.773 -1.094 7.883 1.00 0.41 H new ATOM 0 HA3 GLY A 57 -14.010 -0.005 7.285 1.00 0.41 H new ATOM 857 N VAL A 58 -12.152 -1.759 5.213 1.00 0.34 N ATOM 858 CA VAL A 58 -12.192 -2.603 4.025 1.00 0.36 C ATOM 859 C VAL A 58 -11.463 -3.902 4.301 1.00 0.39 C ATOM 860 O VAL A 58 -10.876 -4.050 5.375 1.00 0.42 O ATOM 861 CB VAL A 58 -11.613 -1.911 2.746 1.00 0.36 C ATOM 862 CG1 VAL A 58 -12.353 -0.630 2.459 1.00 0.41 C ATOM 863 CG2 VAL A 58 -10.125 -1.624 2.881 1.00 0.34 C ATOM 0 H VAL A 58 -11.211 -1.515 5.524 1.00 0.34 H new ATOM 0 HA VAL A 58 -13.242 -2.799 3.810 1.00 0.36 H new ATOM 0 HB VAL A 58 -11.749 -2.604 1.915 1.00 0.36 H new ATOM 0 HG11 VAL A 58 -11.938 -0.162 1.567 1.00 0.41 H new ATOM 0 HG12 VAL A 58 -13.409 -0.848 2.296 1.00 0.41 H new ATOM 0 HG13 VAL A 58 -12.249 0.048 3.306 1.00 0.41 H new ATOM 0 HG21 VAL A 58 -9.763 -1.144 1.972 1.00 0.34 H new ATOM 0 HG22 VAL A 58 -9.958 -0.963 3.732 1.00 0.34 H new ATOM 0 HG23 VAL A 58 -9.587 -2.559 3.036 1.00 0.34 H new ATOM 873 N SER A 59 -11.474 -4.819 3.365 1.00 0.43 N ATOM 874 CA SER A 59 -10.807 -6.078 3.548 1.00 0.49 C ATOM 875 C SER A 59 -10.215 -6.523 2.210 1.00 0.45 C ATOM 876 O SER A 59 -10.939 -6.820 1.254 1.00 0.56 O ATOM 877 CB SER A 59 -11.790 -7.122 4.108 1.00 0.67 C ATOM 878 OG SER A 59 -11.102 -8.259 4.620 1.00 1.48 O ATOM 0 H SER A 59 -11.941 -4.713 2.465 1.00 0.43 H new ATOM 0 HA SER A 59 -9.997 -5.973 4.270 1.00 0.49 H new ATOM 0 HB2 SER A 59 -12.391 -6.672 4.898 1.00 0.67 H new ATOM 0 HB3 SER A 59 -12.478 -7.434 3.323 1.00 0.67 H new ATOM 0 HG SER A 59 -11.751 -8.904 4.970 1.00 1.48 H new ATOM 884 N ILE A 60 -8.914 -6.525 2.140 1.00 0.39 N ATOM 885 CA ILE A 60 -8.204 -6.853 0.931 1.00 0.43 C ATOM 886 C ILE A 60 -7.807 -8.328 0.919 1.00 0.35 C ATOM 887 O ILE A 60 -7.291 -8.837 1.907 1.00 0.42 O ATOM 888 CB ILE A 60 -6.923 -5.987 0.817 1.00 0.58 C ATOM 889 CG1 ILE A 60 -7.288 -4.499 0.840 1.00 0.75 C ATOM 890 CG2 ILE A 60 -6.134 -6.330 -0.447 1.00 0.71 C ATOM 891 CD1 ILE A 60 -6.094 -3.580 0.840 1.00 1.01 C ATOM 0 H ILE A 60 -8.308 -6.297 2.928 1.00 0.39 H new ATOM 0 HA ILE A 60 -8.864 -6.653 0.087 1.00 0.43 H new ATOM 0 HB ILE A 60 -6.286 -6.206 1.674 1.00 0.58 H new ATOM 0 HG12 ILE A 60 -7.909 -4.273 -0.027 1.00 0.75 H new ATOM 0 HG13 ILE A 60 -7.891 -4.296 1.725 1.00 0.75 H new ATOM 0 HG21 ILE A 60 -5.241 -5.707 -0.499 1.00 0.71 H new ATOM 0 HG22 ILE A 60 -5.842 -7.380 -0.420 1.00 0.71 H new ATOM 0 HG23 ILE A 60 -6.755 -6.148 -1.324 1.00 0.71 H new ATOM 0 HD11 ILE A 60 -6.432 -2.544 0.857 1.00 1.01 H new ATOM 0 HD12 ILE A 60 -5.483 -3.777 1.721 1.00 1.01 H new ATOM 0 HD13 ILE A 60 -5.501 -3.754 -0.058 1.00 1.01 H new ATOM 903 N PRO A 61 -8.080 -9.043 -0.185 1.00 0.43 N ATOM 904 CA PRO A 61 -7.611 -10.418 -0.366 1.00 0.50 C ATOM 905 C PRO A 61 -6.079 -10.482 -0.258 1.00 0.46 C ATOM 906 O PRO A 61 -5.369 -9.802 -1.020 1.00 0.40 O ATOM 907 CB PRO A 61 -8.037 -10.744 -1.800 1.00 0.63 C ATOM 908 CG PRO A 61 -9.201 -9.855 -2.059 1.00 0.74 C ATOM 909 CD PRO A 61 -8.912 -8.585 -1.318 1.00 0.63 C ATOM 0 HA PRO A 61 -8.011 -11.105 0.380 1.00 0.50 H new ATOM 0 HB2 PRO A 61 -7.229 -10.554 -2.506 1.00 0.63 H new ATOM 0 HB3 PRO A 61 -8.310 -11.794 -1.903 1.00 0.63 H new ATOM 0 HG2 PRO A 61 -9.321 -9.667 -3.126 1.00 0.74 H new ATOM 0 HG3 PRO A 61 -10.127 -10.311 -1.709 1.00 0.74 H new ATOM 0 HD2 PRO A 61 -8.383 -7.865 -1.942 1.00 0.63 H new ATOM 0 HD3 PRO A 61 -9.826 -8.100 -0.977 1.00 0.63 H new ATOM 917 N ASP A 62 -5.589 -11.289 0.681 1.00 0.61 N ATOM 918 CA ASP A 62 -4.142 -11.456 0.969 1.00 0.72 C ATOM 919 C ASP A 62 -3.360 -11.745 -0.304 1.00 0.66 C ATOM 920 O ASP A 62 -2.312 -11.151 -0.559 1.00 0.67 O ATOM 921 CB ASP A 62 -3.918 -12.635 1.924 1.00 1.04 C ATOM 922 CG ASP A 62 -4.749 -12.593 3.189 1.00 1.22 C ATOM 923 OD1 ASP A 62 -5.986 -12.785 3.139 1.00 1.74 O ATOM 924 OD2 ASP A 62 -4.183 -12.272 4.251 1.00 1.73 O ATOM 0 H ASP A 62 -6.185 -11.860 1.280 1.00 0.61 H new ATOM 0 HA ASP A 62 -3.796 -10.525 1.418 1.00 0.72 H new ATOM 0 HB2 ASP A 62 -4.137 -13.561 1.393 1.00 1.04 H new ATOM 0 HB3 ASP A 62 -2.864 -12.666 2.199 1.00 1.04 H new ATOM 929 N ASP A 63 -3.914 -12.642 -1.119 1.00 0.68 N ATOM 930 CA ASP A 63 -3.294 -13.071 -2.387 1.00 0.73 C ATOM 931 C ASP A 63 -3.083 -11.902 -3.330 1.00 0.63 C ATOM 932 O ASP A 63 -2.173 -11.917 -4.149 1.00 0.78 O ATOM 933 CB ASP A 63 -4.161 -14.107 -3.125 1.00 0.92 C ATOM 934 CG ASP A 63 -4.372 -15.406 -2.392 1.00 1.41 C ATOM 935 OD1 ASP A 63 -3.457 -16.267 -2.411 1.00 1.81 O ATOM 936 OD2 ASP A 63 -5.422 -15.574 -1.741 1.00 2.17 O ATOM 0 H ASP A 63 -4.806 -13.096 -0.925 1.00 0.68 H new ATOM 0 HA ASP A 63 -2.336 -13.512 -2.113 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -5.135 -13.662 -3.330 1.00 0.92 H new ATOM 0 HB3 ASP A 63 -3.700 -14.323 -4.089 1.00 0.92 H new ATOM 941 N VAL A 64 -3.941 -10.908 -3.238 1.00 0.48 N ATOM 942 CA VAL A 64 -3.870 -9.762 -4.122 1.00 0.44 C ATOM 943 C VAL A 64 -2.927 -8.702 -3.546 1.00 0.38 C ATOM 944 O VAL A 64 -2.191 -8.044 -4.285 1.00 0.41 O ATOM 945 CB VAL A 64 -5.277 -9.156 -4.402 1.00 0.50 C ATOM 946 CG1 VAL A 64 -5.189 -7.997 -5.384 1.00 0.57 C ATOM 947 CG2 VAL A 64 -6.218 -10.224 -4.942 1.00 0.58 C ATOM 0 H VAL A 64 -4.699 -10.870 -2.557 1.00 0.48 H new ATOM 0 HA VAL A 64 -3.472 -10.106 -5.077 1.00 0.44 H new ATOM 0 HB VAL A 64 -5.672 -8.778 -3.459 1.00 0.50 H new ATOM 0 HG11 VAL A 64 -6.186 -7.593 -5.561 1.00 0.57 H new ATOM 0 HG12 VAL A 64 -4.550 -7.217 -4.970 1.00 0.57 H new ATOM 0 HG13 VAL A 64 -4.768 -8.349 -6.326 1.00 0.57 H new ATOM 0 HG21 VAL A 64 -7.197 -9.784 -5.132 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -5.815 -10.628 -5.871 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -6.317 -11.026 -4.210 1.00 0.58 H new ATOM 957 N ALA A 65 -2.919 -8.582 -2.224 1.00 0.36 N ATOM 958 CA ALA A 65 -2.071 -7.610 -1.535 1.00 0.36 C ATOM 959 C ALA A 65 -0.601 -7.898 -1.785 1.00 0.38 C ATOM 960 O ALA A 65 0.188 -6.995 -2.005 1.00 0.46 O ATOM 961 CB ALA A 65 -2.354 -7.614 -0.048 1.00 0.42 C ATOM 0 H ALA A 65 -3.494 -9.149 -1.601 1.00 0.36 H new ATOM 0 HA ALA A 65 -2.303 -6.623 -1.934 1.00 0.36 H new ATOM 0 HB1 ALA A 65 -1.713 -6.884 0.446 1.00 0.42 H new ATOM 0 HB2 ALA A 65 -3.399 -7.355 0.124 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -2.154 -8.606 0.358 1.00 0.42 H new ATOM 967 N GLY A 66 -0.250 -9.165 -1.789 1.00 0.39 N ATOM 968 CA GLY A 66 1.123 -9.534 -2.039 1.00 0.46 C ATOM 969 C GLY A 66 1.380 -9.856 -3.484 1.00 0.48 C ATOM 970 O GLY A 66 2.370 -10.517 -3.822 1.00 0.77 O ATOM 0 H GLY A 66 -0.886 -9.945 -1.625 1.00 0.39 H new ATOM 0 HA2 GLY A 66 1.777 -8.718 -1.730 1.00 0.46 H new ATOM 0 HA3 GLY A 66 1.381 -10.398 -1.426 1.00 0.46 H new ATOM 974 N ARG A 67 0.510 -9.397 -4.338 1.00 0.36 N ATOM 975 CA ARG A 67 0.631 -9.649 -5.737 1.00 0.41 C ATOM 976 C ARG A 67 1.102 -8.386 -6.451 1.00 0.37 C ATOM 977 O ARG A 67 1.752 -8.458 -7.499 1.00 0.47 O ATOM 978 CB ARG A 67 -0.724 -10.026 -6.283 1.00 0.55 C ATOM 979 CG ARG A 67 -0.703 -10.493 -7.700 1.00 1.14 C ATOM 980 CD ARG A 67 -2.046 -10.273 -8.343 1.00 1.95 C ATOM 981 NE ARG A 67 -2.318 -8.838 -8.463 1.00 2.92 N ATOM 982 CZ ARG A 67 -3.494 -8.278 -8.761 1.00 4.03 C ATOM 983 NH1 ARG A 67 -4.598 -9.011 -8.830 1.00 4.35 N ATOM 984 NH2 ARG A 67 -3.545 -6.975 -8.977 1.00 5.04 N ATOM 0 H ARG A 67 -0.302 -8.837 -4.079 1.00 0.36 H new ATOM 0 HA ARG A 67 1.349 -10.453 -5.897 1.00 0.41 H new ATOM 0 HB2 ARG A 67 -1.149 -10.812 -5.659 1.00 0.55 H new ATOM 0 HB3 ARG A 67 -1.387 -9.164 -6.206 1.00 0.55 H new ATOM 0 HG2 ARG A 67 0.066 -9.956 -8.256 1.00 1.14 H new ATOM 0 HG3 ARG A 67 -0.443 -11.551 -7.737 1.00 1.14 H new ATOM 0 HD2 ARG A 67 -2.067 -10.739 -9.328 1.00 1.95 H new ATOM 0 HD3 ARG A 67 -2.825 -10.750 -7.749 1.00 1.95 H new ATOM 0 HE ARG A 67 -1.534 -8.206 -8.304 1.00 2.92 H new ATOM 0 HH11 ARG A 67 -4.555 -10.015 -8.654 1.00 4.35 H new ATOM 0 HH12 ARG A 67 -5.489 -8.571 -9.058 1.00 4.35 H new ATOM 0 HH21 ARG A 67 -2.695 -6.414 -8.915 1.00 5.04 H new ATOM 0 HH22 ARG A 67 -4.434 -6.530 -9.206 1.00 5.04 H new ATOM 998 N VAL A 68 0.762 -7.245 -5.869 1.00 0.37 N ATOM 999 CA VAL A 68 1.015 -5.938 -6.470 1.00 0.38 C ATOM 1000 C VAL A 68 2.502 -5.671 -6.708 1.00 0.42 C ATOM 1001 O VAL A 68 3.344 -5.829 -5.820 1.00 0.75 O ATOM 1002 CB VAL A 68 0.365 -4.790 -5.651 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -1.152 -4.926 -5.662 1.00 0.42 C ATOM 1004 CG2 VAL A 68 0.873 -4.780 -4.224 1.00 0.43 C ATOM 0 H VAL A 68 0.300 -7.197 -4.961 1.00 0.37 H new ATOM 0 HA VAL A 68 0.539 -5.962 -7.450 1.00 0.38 H new ATOM 0 HB VAL A 68 0.643 -3.846 -6.119 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.594 -4.115 -5.084 1.00 0.42 H new ATOM 0 HG12 VAL A 68 -1.514 -4.879 -6.689 1.00 0.42 H new ATOM 0 HG13 VAL A 68 -1.435 -5.882 -5.221 1.00 0.42 H new ATOM 0 HG21 VAL A 68 0.400 -3.966 -3.675 1.00 0.43 H new ATOM 0 HG22 VAL A 68 0.631 -5.729 -3.745 1.00 0.43 H new ATOM 0 HG23 VAL A 68 1.954 -4.638 -4.224 1.00 0.43 H new ATOM 1014 N ASP A 69 2.800 -5.320 -7.930 1.00 0.35 N ATOM 1015 CA ASP A 69 4.156 -5.051 -8.369 1.00 0.42 C ATOM 1016 C ASP A 69 4.529 -3.606 -8.080 1.00 0.33 C ATOM 1017 O ASP A 69 5.568 -3.319 -7.466 1.00 0.34 O ATOM 1018 CB ASP A 69 4.257 -5.364 -9.871 1.00 0.62 C ATOM 1019 CG ASP A 69 5.579 -4.994 -10.509 1.00 1.22 C ATOM 1020 OD1 ASP A 69 6.611 -5.636 -10.201 1.00 1.32 O ATOM 1021 OD2 ASP A 69 5.589 -4.088 -11.382 1.00 2.03 O ATOM 0 H ASP A 69 2.102 -5.209 -8.665 1.00 0.35 H new ATOM 0 HA ASP A 69 4.858 -5.683 -7.824 1.00 0.42 H new ATOM 0 HB2 ASP A 69 4.084 -6.430 -10.018 1.00 0.62 H new ATOM 0 HB3 ASP A 69 3.458 -4.837 -10.392 1.00 0.62 H new ATOM 1026 N THR A 70 3.665 -2.709 -8.470 1.00 0.30 N ATOM 1027 CA THR A 70 3.903 -1.298 -8.289 1.00 0.28 C ATOM 1028 C THR A 70 2.999 -0.726 -7.184 1.00 0.26 C ATOM 1029 O THR A 70 1.873 -1.217 -6.981 1.00 0.27 O ATOM 1030 CB THR A 70 3.642 -0.532 -9.617 1.00 0.34 C ATOM 1031 OG1 THR A 70 2.307 -0.775 -10.066 1.00 0.44 O ATOM 1032 CG2 THR A 70 4.607 -0.975 -10.695 1.00 0.35 C ATOM 0 H THR A 70 2.778 -2.932 -8.921 1.00 0.30 H new ATOM 0 HA THR A 70 4.944 -1.169 -7.994 1.00 0.28 H new ATOM 0 HB THR A 70 3.785 0.531 -9.425 1.00 0.34 H new ATOM 0 HG1 THR A 70 2.175 -1.738 -10.195 1.00 0.44 H new ATOM 0 HG21 THR A 70 4.404 -0.425 -11.614 1.00 0.35 H new ATOM 0 HG22 THR A 70 5.629 -0.777 -10.372 1.00 0.35 H new ATOM 0 HG23 THR A 70 4.484 -2.043 -10.877 1.00 0.35 H new ATOM 1040 N PRO A 71 3.485 0.296 -6.412 1.00 0.26 N ATOM 1041 CA PRO A 71 2.667 1.022 -5.421 1.00 0.26 C ATOM 1042 C PRO A 71 1.399 1.568 -6.042 1.00 0.24 C ATOM 1043 O PRO A 71 0.363 1.670 -5.375 1.00 0.25 O ATOM 1044 CB PRO A 71 3.582 2.155 -4.979 1.00 0.30 C ATOM 1045 CG PRO A 71 4.942 1.590 -5.139 1.00 0.32 C ATOM 1046 CD PRO A 71 4.880 0.765 -6.386 1.00 0.29 C ATOM 0 HA PRO A 71 2.337 0.386 -4.600 1.00 0.26 H new ATOM 0 HB2 PRO A 71 3.443 3.045 -5.593 1.00 0.30 H new ATOM 0 HB3 PRO A 71 3.388 2.447 -3.947 1.00 0.30 H new ATOM 0 HG2 PRO A 71 5.689 2.379 -5.226 1.00 0.32 H new ATOM 0 HG3 PRO A 71 5.220 0.982 -4.278 1.00 0.32 H new ATOM 0 HD2 PRO A 71 5.123 1.354 -7.270 1.00 0.29 H new ATOM 0 HD3 PRO A 71 5.584 -0.067 -6.354 1.00 0.29 H new ATOM 1054 N ARG A 72 1.495 1.902 -7.329 1.00 0.24 N ATOM 1055 CA ARG A 72 0.341 2.314 -8.142 1.00 0.27 C ATOM 1056 C ARG A 72 -0.824 1.337 -7.951 1.00 0.23 C ATOM 1057 O ARG A 72 -1.943 1.735 -7.633 1.00 0.27 O ATOM 1058 CB ARG A 72 0.742 2.307 -9.617 1.00 0.36 C ATOM 1059 CG ARG A 72 -0.387 2.605 -10.592 1.00 0.53 C ATOM 1060 CD ARG A 72 0.086 2.466 -12.025 1.00 0.72 C ATOM 1061 NE ARG A 72 1.192 3.381 -12.321 1.00 0.79 N ATOM 1062 CZ ARG A 72 2.289 3.064 -13.025 1.00 1.57 C ATOM 1063 NH1 ARG A 72 2.436 1.845 -13.528 1.00 2.55 N ATOM 1064 NH2 ARG A 72 3.221 3.976 -13.210 1.00 1.67 N ATOM 0 H ARG A 72 2.376 1.896 -7.843 1.00 0.24 H new ATOM 0 HA ARG A 72 0.031 3.312 -7.831 1.00 0.27 H new ATOM 0 HB2 ARG A 72 1.534 3.041 -9.766 1.00 0.36 H new ATOM 0 HB3 ARG A 72 1.163 1.331 -9.859 1.00 0.36 H new ATOM 0 HG2 ARG A 72 -1.218 1.924 -10.411 1.00 0.53 H new ATOM 0 HG3 ARG A 72 -0.761 3.615 -10.424 1.00 0.53 H new ATOM 0 HD2 ARG A 72 0.405 1.439 -12.205 1.00 0.72 H new ATOM 0 HD3 ARG A 72 -0.743 2.666 -12.703 1.00 0.72 H new ATOM 0 HE ARG A 72 1.122 4.334 -11.964 1.00 0.79 H new ATOM 0 HH11 ARG A 72 1.712 1.142 -13.380 1.00 2.55 H new ATOM 0 HH12 ARG A 72 3.273 1.611 -14.062 1.00 2.55 H new ATOM 0 HH21 ARG A 72 3.104 4.911 -12.820 1.00 1.67 H new ATOM 0 HH22 ARG A 72 4.060 3.747 -13.743 1.00 1.67 H new ATOM 1078 N GLU A 73 -0.518 0.061 -8.086 1.00 0.21 N ATOM 1079 CA GLU A 73 -1.499 -1.000 -8.016 1.00 0.24 C ATOM 1080 C GLU A 73 -2.051 -1.185 -6.616 1.00 0.21 C ATOM 1081 O GLU A 73 -3.212 -1.507 -6.466 1.00 0.24 O ATOM 1082 CB GLU A 73 -0.896 -2.292 -8.513 1.00 0.32 C ATOM 1083 CG GLU A 73 -0.434 -2.213 -9.939 1.00 0.44 C ATOM 1084 CD GLU A 73 0.319 -3.427 -10.351 1.00 1.27 C ATOM 1085 OE1 GLU A 73 1.550 -3.474 -10.128 1.00 2.08 O ATOM 1086 OE2 GLU A 73 -0.299 -4.357 -10.898 1.00 1.49 O ATOM 0 H GLU A 73 0.433 -0.270 -8.250 1.00 0.21 H new ATOM 0 HA GLU A 73 -2.334 -0.714 -8.655 1.00 0.24 H new ATOM 0 HB2 GLU A 73 -0.052 -2.561 -7.878 1.00 0.32 H new ATOM 0 HB3 GLU A 73 -1.632 -3.090 -8.419 1.00 0.32 H new ATOM 0 HG2 GLU A 73 -1.297 -2.083 -10.592 1.00 0.44 H new ATOM 0 HG3 GLU A 73 0.198 -1.334 -10.067 1.00 0.44 H new ATOM 1093 N LEU A 74 -1.226 -0.980 -5.599 1.00 0.19 N ATOM 1094 CA LEU A 74 -1.690 -1.127 -4.214 1.00 0.21 C ATOM 1095 C LEU A 74 -2.660 0.025 -3.903 1.00 0.19 C ATOM 1096 O LEU A 74 -3.709 -0.175 -3.277 1.00 0.20 O ATOM 1097 CB LEU A 74 -0.479 -1.157 -3.234 1.00 0.25 C ATOM 1098 CG LEU A 74 -0.696 -1.735 -1.791 1.00 0.33 C ATOM 1099 CD1 LEU A 74 -1.629 -0.895 -0.942 1.00 1.07 C ATOM 1100 CD2 LEU A 74 -1.200 -3.169 -1.850 1.00 0.88 C ATOM 0 H LEU A 74 -0.246 -0.715 -5.696 1.00 0.19 H new ATOM 0 HA LEU A 74 -2.217 -2.073 -4.086 1.00 0.21 H new ATOM 0 HB2 LEU A 74 0.315 -1.735 -3.706 1.00 0.25 H new ATOM 0 HB3 LEU A 74 -0.112 -0.136 -3.130 1.00 0.25 H new ATOM 0 HG LEU A 74 0.282 -1.711 -1.310 1.00 0.33 H new ATOM 0 HD11 LEU A 74 -1.735 -1.351 0.042 1.00 1.07 H new ATOM 0 HD12 LEU A 74 -1.218 0.109 -0.835 1.00 1.07 H new ATOM 0 HD13 LEU A 74 -2.606 -0.838 -1.422 1.00 1.07 H new ATOM 0 HD21 LEU A 74 -1.342 -3.547 -0.837 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.149 -3.199 -2.385 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.470 -3.790 -2.370 1.00 0.88 H new ATOM 1112 N LEU A 75 -2.319 1.220 -4.386 1.00 0.19 N ATOM 1113 CA LEU A 75 -3.182 2.389 -4.246 1.00 0.21 C ATOM 1114 C LEU A 75 -4.500 2.109 -4.939 1.00 0.20 C ATOM 1115 O LEU A 75 -5.582 2.260 -4.352 1.00 0.24 O ATOM 1116 CB LEU A 75 -2.529 3.619 -4.892 1.00 0.24 C ATOM 1117 CG LEU A 75 -3.337 4.921 -4.827 1.00 0.29 C ATOM 1118 CD1 LEU A 75 -3.531 5.356 -3.395 1.00 0.32 C ATOM 1119 CD2 LEU A 75 -2.667 6.013 -5.636 1.00 0.37 C ATOM 0 H LEU A 75 -1.446 1.402 -4.880 1.00 0.19 H new ATOM 0 HA LEU A 75 -3.342 2.590 -3.187 1.00 0.21 H new ATOM 0 HB2 LEU A 75 -1.565 3.788 -4.412 1.00 0.24 H new ATOM 0 HB3 LEU A 75 -2.328 3.391 -5.939 1.00 0.24 H new ATOM 0 HG LEU A 75 -4.319 4.734 -5.262 1.00 0.29 H new ATOM 0 HD11 LEU A 75 -4.106 6.281 -3.371 1.00 0.32 H new ATOM 0 HD12 LEU A 75 -4.068 4.580 -2.849 1.00 0.32 H new ATOM 0 HD13 LEU A 75 -2.559 5.521 -2.930 1.00 0.32 H new ATOM 0 HD21 LEU A 75 -3.259 6.926 -5.575 1.00 0.37 H new ATOM 0 HD22 LEU A 75 -1.669 6.200 -5.239 1.00 0.37 H new ATOM 0 HD23 LEU A 75 -2.591 5.700 -6.677 1.00 0.37 H new ATOM 1131 N ASP A 76 -4.383 1.680 -6.176 1.00 0.21 N ATOM 1132 CA ASP A 76 -5.508 1.326 -7.033 1.00 0.25 C ATOM 1133 C ASP A 76 -6.379 0.259 -6.387 1.00 0.23 C ATOM 1134 O ASP A 76 -7.588 0.349 -6.408 1.00 0.25 O ATOM 1135 CB ASP A 76 -4.972 0.821 -8.369 1.00 0.34 C ATOM 1136 CG ASP A 76 -6.042 0.335 -9.297 1.00 0.65 C ATOM 1137 OD1 ASP A 76 -6.700 1.175 -9.950 1.00 0.72 O ATOM 1138 OD2 ASP A 76 -6.267 -0.886 -9.364 1.00 1.07 O ATOM 0 H ASP A 76 -3.479 1.562 -6.633 1.00 0.21 H new ATOM 0 HA ASP A 76 -6.125 2.211 -7.186 1.00 0.25 H new ATOM 0 HB2 ASP A 76 -4.417 1.623 -8.855 1.00 0.34 H new ATOM 0 HB3 ASP A 76 -4.266 0.011 -8.185 1.00 0.34 H new ATOM 1143 N LEU A 77 -5.731 -0.713 -5.782 1.00 0.21 N ATOM 1144 CA LEU A 77 -6.384 -1.824 -5.101 1.00 0.23 C ATOM 1145 C LEU A 77 -7.322 -1.339 -4.000 1.00 0.26 C ATOM 1146 O LEU A 77 -8.504 -1.697 -3.974 1.00 0.31 O ATOM 1147 CB LEU A 77 -5.310 -2.754 -4.519 1.00 0.23 C ATOM 1148 CG LEU A 77 -5.778 -3.944 -3.693 1.00 0.30 C ATOM 1149 CD1 LEU A 77 -6.672 -4.858 -4.513 1.00 0.37 C ATOM 1150 CD2 LEU A 77 -4.569 -4.700 -3.165 1.00 0.32 C ATOM 0 H LEU A 77 -4.713 -0.759 -5.746 1.00 0.21 H new ATOM 0 HA LEU A 77 -6.993 -2.366 -5.825 1.00 0.23 H new ATOM 0 HB2 LEU A 77 -4.711 -3.135 -5.347 1.00 0.23 H new ATOM 0 HB3 LEU A 77 -4.647 -2.153 -3.896 1.00 0.23 H new ATOM 0 HG LEU A 77 -6.367 -3.581 -2.851 1.00 0.30 H new ATOM 0 HD11 LEU A 77 -6.992 -5.700 -3.899 1.00 0.37 H new ATOM 0 HD12 LEU A 77 -7.547 -4.303 -4.852 1.00 0.37 H new ATOM 0 HD13 LEU A 77 -6.120 -5.228 -5.377 1.00 0.37 H new ATOM 0 HD21 LEU A 77 -4.903 -5.552 -2.573 1.00 0.32 H new ATOM 0 HD22 LEU A 77 -3.967 -5.053 -4.002 1.00 0.32 H new ATOM 0 HD23 LEU A 77 -3.970 -4.037 -2.541 1.00 0.32 H new ATOM 1162 N ILE A 78 -6.814 -0.502 -3.117 1.00 0.26 N ATOM 1163 CA ILE A 78 -7.626 -0.017 -2.017 1.00 0.29 C ATOM 1164 C ILE A 78 -8.673 0.957 -2.530 1.00 0.29 C ATOM 1165 O ILE A 78 -9.801 0.965 -2.063 1.00 0.37 O ATOM 1166 CB ILE A 78 -6.786 0.617 -0.888 1.00 0.31 C ATOM 1167 CG1 ILE A 78 -5.679 -0.361 -0.490 1.00 0.31 C ATOM 1168 CG2 ILE A 78 -7.679 0.928 0.325 1.00 0.35 C ATOM 1169 CD1 ILE A 78 -4.842 0.080 0.678 1.00 0.34 C ATOM 0 H ILE A 78 -5.858 -0.148 -3.137 1.00 0.26 H new ATOM 0 HA ILE A 78 -8.125 -0.881 -1.578 1.00 0.29 H new ATOM 0 HB ILE A 78 -6.344 1.550 -1.237 1.00 0.31 H new ATOM 0 HG12 ILE A 78 -6.131 -1.324 -0.252 1.00 0.31 H new ATOM 0 HG13 ILE A 78 -5.026 -0.519 -1.349 1.00 0.31 H new ATOM 0 HG21 ILE A 78 -7.076 1.375 1.116 1.00 0.35 H new ATOM 0 HG22 ILE A 78 -8.464 1.624 0.030 1.00 0.35 H new ATOM 0 HG23 ILE A 78 -8.130 0.006 0.690 1.00 0.35 H new ATOM 0 HD11 ILE A 78 -4.084 -0.675 0.888 1.00 0.34 H new ATOM 0 HD12 ILE A 78 -4.356 1.026 0.441 1.00 0.34 H new ATOM 0 HD13 ILE A 78 -5.478 0.209 1.554 1.00 0.34 H new ATOM 1181 N ASN A 79 -8.308 1.735 -3.538 1.00 0.27 N ATOM 1182 CA ASN A 79 -9.253 2.646 -4.190 1.00 0.32 C ATOM 1183 C ASN A 79 -10.387 1.867 -4.822 1.00 0.31 C ATOM 1184 O ASN A 79 -11.528 2.295 -4.787 1.00 0.37 O ATOM 1185 CB ASN A 79 -8.567 3.541 -5.237 1.00 0.44 C ATOM 1186 CG ASN A 79 -7.957 4.799 -4.643 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.593 5.824 -4.586 1.00 1.53 O ATOM 1188 ND2 ASN A 79 -6.750 4.732 -4.182 1.00 0.89 N ATOM 0 H ASN A 79 -7.365 1.758 -3.927 1.00 0.27 H new ATOM 0 HA ASN A 79 -9.657 3.301 -3.418 1.00 0.32 H new ATOM 0 HB2 ASN A 79 -7.787 2.969 -5.739 1.00 0.44 H new ATOM 0 HB3 ASN A 79 -9.295 3.823 -5.998 1.00 0.44 H new ATOM 0 HD21 ASN A 79 -6.319 5.555 -3.761 1.00 0.89 H new ATOM 0 HD22 ASN A 79 -6.230 3.857 -4.240 1.00 0.89 H new ATOM 1195 N GLY A 80 -10.060 0.705 -5.350 1.00 0.32 N ATOM 1196 CA GLY A 80 -11.047 -0.175 -5.951 1.00 0.39 C ATOM 1197 C GLY A 80 -12.010 -0.722 -4.916 1.00 0.42 C ATOM 1198 O GLY A 80 -13.230 -0.765 -5.141 1.00 0.47 O ATOM 0 H GLY A 80 -9.107 0.343 -5.376 1.00 0.32 H new ATOM 0 HA2 GLY A 80 -11.603 0.369 -6.715 1.00 0.39 H new ATOM 0 HA3 GLY A 80 -10.542 -1.001 -6.452 1.00 0.39 H new ATOM 1202 N ALA A 81 -11.468 -1.120 -3.776 1.00 0.44 N ATOM 1203 CA ALA A 81 -12.273 -1.620 -2.663 1.00 0.51 C ATOM 1204 C ALA A 81 -13.132 -0.492 -2.085 1.00 0.52 C ATOM 1205 O ALA A 81 -14.279 -0.693 -1.691 1.00 0.65 O ATOM 1206 CB ALA A 81 -11.376 -2.216 -1.587 1.00 0.56 C ATOM 0 H ALA A 81 -10.465 -1.108 -3.592 1.00 0.44 H new ATOM 0 HA ALA A 81 -12.934 -2.405 -3.032 1.00 0.51 H new ATOM 0 HB1 ALA A 81 -11.990 -2.584 -0.765 1.00 0.56 H new ATOM 0 HB2 ALA A 81 -10.801 -3.041 -2.008 1.00 0.56 H new ATOM 0 HB3 ALA A 81 -10.694 -1.450 -1.217 1.00 0.56 H new ATOM 1212 N LEU A 82 -12.580 0.693 -2.065 1.00 0.46 N ATOM 1213 CA LEU A 82 -13.282 1.863 -1.578 1.00 0.54 C ATOM 1214 C LEU A 82 -14.303 2.379 -2.582 1.00 0.62 C ATOM 1215 O LEU A 82 -15.246 3.073 -2.211 1.00 0.84 O ATOM 1216 CB LEU A 82 -12.294 2.947 -1.169 1.00 0.55 C ATOM 1217 CG LEU A 82 -11.503 2.640 0.096 1.00 0.58 C ATOM 1218 CD1 LEU A 82 -10.389 3.637 0.290 1.00 1.24 C ATOM 1219 CD2 LEU A 82 -12.429 2.664 1.293 1.00 1.03 C ATOM 0 H LEU A 82 -11.630 0.880 -2.385 1.00 0.46 H new ATOM 0 HA LEU A 82 -13.845 1.567 -0.693 1.00 0.54 H new ATOM 0 HB2 LEU A 82 -11.594 3.110 -1.989 1.00 0.55 H new ATOM 0 HB3 LEU A 82 -12.838 3.880 -1.024 1.00 0.55 H new ATOM 0 HG LEU A 82 -11.061 1.649 -0.004 1.00 0.58 H new ATOM 0 HD11 LEU A 82 -9.839 3.396 1.200 1.00 1.24 H new ATOM 0 HD12 LEU A 82 -9.713 3.597 -0.564 1.00 1.24 H new ATOM 0 HD13 LEU A 82 -10.809 4.639 0.374 1.00 1.24 H new ATOM 0 HD21 LEU A 82 -11.861 2.444 2.197 1.00 1.03 H new ATOM 0 HD22 LEU A 82 -12.884 3.651 1.381 1.00 1.03 H new ATOM 0 HD23 LEU A 82 -13.210 1.915 1.164 1.00 1.03 H new ATOM 1231 N ALA A 83 -14.138 2.018 -3.836 1.00 0.53 N ATOM 1232 CA ALA A 83 -15.073 2.412 -4.875 1.00 0.66 C ATOM 1233 C ALA A 83 -16.384 1.662 -4.709 1.00 0.86 C ATOM 1234 O ALA A 83 -17.460 2.204 -4.954 1.00 1.05 O ATOM 1235 CB ALA A 83 -14.488 2.165 -6.260 1.00 0.64 C ATOM 0 H ALA A 83 -13.359 1.448 -4.166 1.00 0.53 H new ATOM 0 HA ALA A 83 -15.263 3.481 -4.778 1.00 0.66 H new ATOM 0 HB1 ALA A 83 -15.209 2.469 -7.019 1.00 0.64 H new ATOM 0 HB2 ALA A 83 -13.572 2.745 -6.377 1.00 0.64 H new ATOM 0 HB3 ALA A 83 -14.264 1.105 -6.376 1.00 0.64 H new ATOM 1241 N GLU A 84 -16.289 0.423 -4.251 1.00 0.92 N ATOM 1242 CA GLU A 84 -17.468 -0.406 -4.020 1.00 1.18 C ATOM 1243 C GLU A 84 -17.986 -0.231 -2.589 1.00 1.28 C ATOM 1244 O GLU A 84 -18.969 -0.852 -2.181 1.00 1.63 O ATOM 1245 CB GLU A 84 -17.176 -1.880 -4.320 1.00 1.30 C ATOM 1246 CG GLU A 84 -15.984 -2.440 -3.572 1.00 1.61 C ATOM 1247 CD GLU A 84 -15.808 -3.912 -3.772 1.00 2.08 C ATOM 1248 OE1 GLU A 84 -15.265 -4.331 -4.822 1.00 2.66 O ATOM 1249 OE2 GLU A 84 -16.219 -4.687 -2.887 1.00 2.42 O ATOM 0 H GLU A 84 -15.404 -0.035 -4.030 1.00 0.92 H new ATOM 0 HA GLU A 84 -18.248 -0.075 -4.706 1.00 1.18 H new ATOM 0 HB2 GLU A 84 -18.057 -2.471 -4.072 1.00 1.30 H new ATOM 0 HB3 GLU A 84 -17.006 -1.995 -5.391 1.00 1.30 H new ATOM 0 HG2 GLU A 84 -15.081 -1.924 -3.899 1.00 1.61 H new ATOM 0 HG3 GLU A 84 -16.101 -2.235 -2.508 1.00 1.61 H new ATOM 1256 N ALA A 85 -17.343 0.659 -1.852 1.00 1.13 N ATOM 1257 CA ALA A 85 -17.716 0.959 -0.476 1.00 1.33 C ATOM 1258 C ALA A 85 -18.720 2.111 -0.448 1.00 1.71 C ATOM 1259 O ALA A 85 -18.985 2.717 0.599 1.00 2.30 O ATOM 1260 CB ALA A 85 -16.476 1.306 0.340 1.00 1.30 C ATOM 0 H ALA A 85 -16.545 1.197 -2.190 1.00 1.13 H new ATOM 0 HA ALA A 85 -18.184 0.080 -0.033 1.00 1.33 H new ATOM 0 HB1 ALA A 85 -16.767 1.528 1.367 1.00 1.30 H new ATOM 0 HB2 ALA A 85 -15.787 0.461 0.333 1.00 1.30 H new ATOM 0 HB3 ALA A 85 -15.986 2.177 -0.095 1.00 1.30 H new ATOM 1266 N ALA A 86 -19.276 2.400 -1.596 1.00 2.12 N ATOM 1267 CA ALA A 86 -20.263 3.427 -1.739 1.00 2.78 C ATOM 1268 C ALA A 86 -21.568 2.777 -2.151 1.00 3.16 C ATOM 1269 O ALA A 86 -21.802 2.605 -3.357 1.00 3.59 O ATOM 1270 CB ALA A 86 -19.812 4.468 -2.761 1.00 3.57 C ATOM 1271 OXT ALA A 86 -22.341 2.363 -1.263 1.00 3.56 O ATOM 0 H ALA A 86 -19.050 1.919 -2.467 1.00 2.12 H new ATOM 0 HA ALA A 86 -20.402 3.950 -0.793 1.00 2.78 H new ATOM 0 HB1 ALA A 86 -20.576 5.240 -2.855 1.00 3.57 H new ATOM 0 HB2 ALA A 86 -18.877 4.921 -2.431 1.00 3.57 H new ATOM 0 HB3 ALA A 86 -19.661 3.987 -3.728 1.00 3.57 H new