USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 662 hydrogens (33 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 146:sc= -0.191 USER MOD Set 1.2: A 48 THR OG1 : rot 70:sc= 1.04 USER MOD Single : A 1 MET CE :methyl 167:sc= -0.0249 (180deg=-0.262) USER MOD Single : A 1 MET N :NH3+ 126:sc= 0.142 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 138:sc= 1.31 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0857 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00765 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 149:sc= -1.48! USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot -90:sc= 1.27 USER MOD Single : A 56 TYR OH : rot -135:sc= 1.02 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= -1.23 K(o=-1.2,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.220 -13.104 -0.132 1.00 3.07 N ATOM 2 CA MET A 1 -19.240 -13.204 0.951 1.00 2.76 C ATOM 3 C MET A 1 -18.134 -12.222 0.681 1.00 2.34 C ATOM 4 O MET A 1 -17.878 -11.894 -0.479 1.00 2.38 O ATOM 5 CB MET A 1 -18.650 -14.642 1.074 1.00 2.93 C ATOM 6 CG MET A 1 -17.797 -15.090 -0.123 1.00 3.33 C ATOM 7 SD MET A 1 -17.029 -16.724 0.098 1.00 4.18 S ATOM 8 CE MET A 1 -18.479 -17.781 0.196 1.00 4.50 C ATOM 0 H1 MET A 1 -20.378 -14.045 -0.546 1.00 3.07 H new ATOM 0 H2 MET A 1 -21.117 -12.737 0.244 1.00 3.07 H new ATOM 0 H3 MET A 1 -19.862 -12.459 -0.865 1.00 3.07 H new ATOM 0 HA MET A 1 -19.739 -12.979 1.894 1.00 2.76 H new ATOM 0 HB2 MET A 1 -18.041 -14.694 1.977 1.00 2.93 H new ATOM 0 HB3 MET A 1 -19.471 -15.347 1.202 1.00 2.93 H new ATOM 0 HG2 MET A 1 -18.422 -15.110 -1.016 1.00 3.33 H new ATOM 0 HG3 MET A 1 -17.015 -14.351 -0.297 1.00 3.33 H new ATOM 0 HE1 MET A 1 -18.176 -18.824 0.100 1.00 4.50 H new ATOM 0 HE2 MET A 1 -18.972 -17.634 1.157 1.00 4.50 H new ATOM 0 HE3 MET A 1 -19.169 -17.528 -0.609 1.00 4.50 H new ATOM 20 N ALA A 2 -17.495 -11.750 1.724 1.00 2.23 N ATOM 21 CA ALA A 2 -16.446 -10.769 1.596 1.00 1.97 C ATOM 22 C ALA A 2 -15.111 -11.425 1.275 1.00 1.62 C ATOM 23 O ALA A 2 -14.897 -12.597 1.584 1.00 1.83 O ATOM 24 CB ALA A 2 -16.349 -9.938 2.861 1.00 2.32 C ATOM 0 H ALA A 2 -17.688 -12.035 2.684 1.00 2.23 H new ATOM 0 HA ALA A 2 -16.696 -10.110 0.764 1.00 1.97 H new ATOM 0 HB1 ALA A 2 -15.553 -9.201 2.752 1.00 2.32 H new ATOM 0 HB2 ALA A 2 -17.296 -9.427 3.034 1.00 2.32 H new ATOM 0 HB3 ALA A 2 -16.128 -10.588 3.707 1.00 2.32 H new ATOM 30 N THR A 3 -14.243 -10.675 0.649 1.00 1.33 N ATOM 31 CA THR A 3 -12.916 -11.122 0.308 1.00 1.10 C ATOM 32 C THR A 3 -11.921 -9.977 0.561 1.00 0.90 C ATOM 33 O THR A 3 -11.763 -9.051 -0.238 1.00 0.87 O ATOM 34 CB THR A 3 -12.833 -11.677 -1.180 1.00 1.27 C ATOM 35 OG1 THR A 3 -11.487 -12.035 -1.523 1.00 1.70 O ATOM 36 CG2 THR A 3 -13.383 -10.694 -2.218 1.00 1.78 C ATOM 0 H THR A 3 -14.441 -9.718 0.356 1.00 1.33 H new ATOM 0 HA THR A 3 -12.651 -11.965 0.946 1.00 1.10 H new ATOM 0 HB THR A 3 -13.465 -12.565 -1.203 1.00 1.27 H new ATOM 0 HG1 THR A 3 -11.463 -12.375 -2.442 1.00 1.70 H new ATOM 0 HG21 THR A 3 -13.298 -11.131 -3.213 1.00 1.78 H new ATOM 0 HG22 THR A 3 -14.431 -10.484 -2.001 1.00 1.78 H new ATOM 0 HG23 THR A 3 -12.812 -9.766 -2.179 1.00 1.78 H new ATOM 44 N LEU A 4 -11.371 -9.963 1.754 1.00 0.86 N ATOM 45 CA LEU A 4 -10.445 -8.921 2.146 1.00 0.72 C ATOM 46 C LEU A 4 -9.018 -9.333 1.873 1.00 0.67 C ATOM 47 O LEU A 4 -8.584 -10.407 2.299 1.00 0.83 O ATOM 48 CB LEU A 4 -10.591 -8.533 3.649 1.00 0.71 C ATOM 49 CG LEU A 4 -11.888 -7.826 4.099 1.00 0.87 C ATOM 50 CD1 LEU A 4 -12.155 -6.577 3.279 1.00 0.80 C ATOM 51 CD2 LEU A 4 -13.089 -8.765 4.086 1.00 1.75 C ATOM 0 H LEU A 4 -11.549 -10.664 2.473 1.00 0.86 H new ATOM 0 HA LEU A 4 -10.694 -8.047 1.544 1.00 0.72 H new ATOM 0 HB2 LEU A 4 -10.486 -9.443 4.239 1.00 0.71 H new ATOM 0 HB3 LEU A 4 -9.753 -7.887 3.909 1.00 0.71 H new ATOM 0 HG LEU A 4 -11.736 -7.517 5.133 1.00 0.87 H new ATOM 0 HD11 LEU A 4 -13.075 -6.106 3.623 1.00 0.80 H new ATOM 0 HD12 LEU A 4 -11.325 -5.881 3.396 1.00 0.80 H new ATOM 0 HD13 LEU A 4 -12.257 -6.847 2.228 1.00 0.80 H new ATOM 0 HD21 LEU A 4 -13.978 -8.223 4.410 1.00 1.75 H new ATOM 0 HD22 LEU A 4 -13.243 -9.145 3.076 1.00 1.75 H new ATOM 0 HD23 LEU A 4 -12.906 -9.599 4.763 1.00 1.75 H new ATOM 63 N LEU A 5 -8.316 -8.509 1.103 1.00 0.55 N ATOM 64 CA LEU A 5 -6.890 -8.688 0.881 1.00 0.51 C ATOM 65 C LEU A 5 -6.162 -8.539 2.213 1.00 0.46 C ATOM 66 O LEU A 5 -6.471 -7.628 3.000 1.00 0.50 O ATOM 67 CB LEU A 5 -6.301 -7.676 -0.151 1.00 0.53 C ATOM 68 CG LEU A 5 -6.223 -6.174 0.252 1.00 0.62 C ATOM 69 CD1 LEU A 5 -5.343 -5.402 -0.713 1.00 0.66 C ATOM 70 CD2 LEU A 5 -7.594 -5.518 0.311 1.00 0.95 C ATOM 0 H LEU A 5 -8.717 -7.705 0.620 1.00 0.55 H new ATOM 0 HA LEU A 5 -6.746 -9.684 0.463 1.00 0.51 H new ATOM 0 HB2 LEU A 5 -5.293 -8.006 -0.402 1.00 0.53 H new ATOM 0 HB3 LEU A 5 -6.896 -7.746 -1.062 1.00 0.53 H new ATOM 0 HG LEU A 5 -5.789 -6.145 1.252 1.00 0.62 H new ATOM 0 HD11 LEU A 5 -5.303 -4.355 -0.412 1.00 0.66 H new ATOM 0 HD12 LEU A 5 -4.337 -5.821 -0.703 1.00 0.66 H new ATOM 0 HD13 LEU A 5 -5.756 -5.474 -1.719 1.00 0.66 H new ATOM 0 HD21 LEU A 5 -7.485 -4.472 0.596 1.00 0.95 H new ATOM 0 HD22 LEU A 5 -8.069 -5.579 -0.668 1.00 0.95 H new ATOM 0 HD23 LEU A 5 -8.212 -6.032 1.047 1.00 0.95 H new ATOM 82 N THR A 6 -5.248 -9.429 2.485 1.00 0.47 N ATOM 83 CA THR A 6 -4.497 -9.382 3.707 1.00 0.49 C ATOM 84 C THR A 6 -3.143 -8.715 3.498 1.00 0.40 C ATOM 85 O THR A 6 -2.826 -8.212 2.393 1.00 0.38 O ATOM 86 CB THR A 6 -4.313 -10.786 4.311 1.00 0.70 C ATOM 87 OG1 THR A 6 -3.754 -11.669 3.313 1.00 0.82 O ATOM 88 CG2 THR A 6 -5.644 -11.340 4.805 1.00 0.93 C ATOM 0 H THR A 6 -5.004 -10.204 1.868 1.00 0.47 H new ATOM 0 HA THR A 6 -5.071 -8.782 4.413 1.00 0.49 H new ATOM 0 HB THR A 6 -3.634 -10.716 5.161 1.00 0.70 H new ATOM 0 HG1 THR A 6 -3.061 -12.229 3.722 1.00 0.82 H new ATOM 0 HG21 THR A 6 -5.490 -12.333 5.228 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.052 -10.679 5.570 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.343 -11.405 3.971 1.00 0.93 H new ATOM 96 N THR A 7 -2.321 -8.769 4.534 1.00 0.44 N ATOM 97 CA THR A 7 -1.002 -8.207 4.544 1.00 0.42 C ATOM 98 C THR A 7 -0.107 -8.892 3.501 1.00 0.37 C ATOM 99 O THR A 7 0.845 -8.304 2.993 1.00 0.39 O ATOM 100 CB THR A 7 -0.419 -8.434 5.932 1.00 0.50 C ATOM 101 OG1 THR A 7 -1.501 -8.307 6.880 1.00 0.58 O ATOM 102 CG2 THR A 7 0.637 -7.388 6.235 1.00 0.54 C ATOM 0 H THR A 7 -2.572 -9.222 5.413 1.00 0.44 H new ATOM 0 HA THR A 7 -1.051 -7.145 4.302 1.00 0.42 H new ATOM 0 HB THR A 7 0.044 -9.419 5.991 1.00 0.50 H new ATOM 0 HG1 THR A 7 -1.159 -8.450 7.787 1.00 0.58 H new ATOM 0 HG21 THR A 7 1.046 -7.562 7.230 1.00 0.54 H new ATOM 0 HG22 THR A 7 1.437 -7.454 5.497 1.00 0.54 H new ATOM 0 HG23 THR A 7 0.188 -6.396 6.195 1.00 0.54 H new ATOM 110 N ASP A 8 -0.474 -10.121 3.157 1.00 0.41 N ATOM 111 CA ASP A 8 0.248 -10.959 2.203 1.00 0.46 C ATOM 112 C ASP A 8 0.241 -10.344 0.830 1.00 0.42 C ATOM 113 O ASP A 8 1.258 -10.322 0.137 1.00 0.47 O ATOM 114 CB ASP A 8 -0.419 -12.329 2.110 1.00 0.62 C ATOM 115 CG ASP A 8 -0.500 -13.028 3.432 1.00 1.41 C ATOM 116 OD1 ASP A 8 0.462 -13.780 3.767 1.00 1.98 O ATOM 117 OD2 ASP A 8 -1.513 -12.846 4.137 1.00 2.01 O ATOM 0 H ASP A 8 -1.302 -10.575 3.542 1.00 0.41 H new ATOM 0 HA ASP A 8 1.275 -11.052 2.555 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -1.424 -12.212 1.704 1.00 0.62 H new ATOM 0 HB3 ASP A 8 0.137 -12.951 1.409 1.00 0.62 H new ATOM 122 N ASP A 9 -0.903 -9.827 0.451 1.00 0.41 N ATOM 123 CA ASP A 9 -1.076 -9.263 -0.869 1.00 0.46 C ATOM 124 C ASP A 9 -0.468 -7.880 -0.917 1.00 0.40 C ATOM 125 O ASP A 9 0.165 -7.505 -1.901 1.00 0.46 O ATOM 126 CB ASP A 9 -2.548 -9.210 -1.245 1.00 0.54 C ATOM 127 CG ASP A 9 -2.751 -8.768 -2.677 1.00 0.98 C ATOM 128 OD1 ASP A 9 -2.427 -9.532 -3.606 1.00 1.21 O ATOM 129 OD2 ASP A 9 -3.235 -7.634 -2.897 1.00 1.83 O ATOM 0 H ASP A 9 -1.734 -9.785 1.041 1.00 0.41 H new ATOM 0 HA ASP A 9 -0.567 -9.901 -1.592 1.00 0.46 H new ATOM 0 HB2 ASP A 9 -2.994 -10.194 -1.103 1.00 0.54 H new ATOM 0 HB3 ASP A 9 -3.069 -8.524 -0.577 1.00 0.54 H new ATOM 134 N LEU A 10 -0.615 -7.146 0.192 1.00 0.36 N ATOM 135 CA LEU A 10 0.001 -5.823 0.349 1.00 0.35 C ATOM 136 C LEU A 10 1.511 -5.961 0.161 1.00 0.33 C ATOM 137 O LEU A 10 2.159 -5.175 -0.542 1.00 0.36 O ATOM 138 CB LEU A 10 -0.295 -5.279 1.758 1.00 0.37 C ATOM 139 CG LEU A 10 0.178 -3.854 2.033 1.00 0.41 C ATOM 140 CD1 LEU A 10 -0.560 -2.873 1.145 1.00 0.51 C ATOM 141 CD2 LEU A 10 0.006 -3.491 3.497 1.00 0.48 C ATOM 0 H LEU A 10 -1.159 -7.449 1.000 1.00 0.36 H new ATOM 0 HA LEU A 10 -0.405 -5.134 -0.391 1.00 0.35 H new ATOM 0 HB2 LEU A 10 -1.371 -5.323 1.925 1.00 0.37 H new ATOM 0 HB3 LEU A 10 0.168 -5.943 2.488 1.00 0.37 H new ATOM 0 HG LEU A 10 1.242 -3.799 1.802 1.00 0.41 H new ATOM 0 HD11 LEU A 10 -0.212 -1.861 1.353 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -0.370 -3.115 0.099 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -1.630 -2.936 1.343 1.00 0.51 H new ATOM 0 HD21 LEU A 10 0.352 -2.470 3.662 1.00 0.48 H new ATOM 0 HD22 LEU A 10 -1.047 -3.566 3.769 1.00 0.48 H new ATOM 0 HD23 LEU A 10 0.590 -4.175 4.113 1.00 0.48 H new ATOM 153 N ARG A 11 2.037 -7.012 0.774 1.00 0.33 N ATOM 154 CA ARG A 11 3.428 -7.391 0.688 1.00 0.37 C ATOM 155 C ARG A 11 3.878 -7.618 -0.762 1.00 0.39 C ATOM 156 O ARG A 11 4.970 -7.223 -1.142 1.00 0.45 O ATOM 157 CB ARG A 11 3.660 -8.640 1.563 1.00 0.45 C ATOM 158 CG ARG A 11 4.948 -9.394 1.309 1.00 0.72 C ATOM 159 CD ARG A 11 5.230 -10.404 2.420 1.00 0.63 C ATOM 160 NE ARG A 11 4.133 -11.353 2.707 1.00 1.12 N ATOM 161 CZ ARG A 11 4.121 -12.180 3.793 1.00 1.36 C ATOM 162 NH1 ARG A 11 5.123 -12.125 4.677 1.00 1.47 N ATOM 163 NH2 ARG A 11 3.108 -13.030 4.003 1.00 2.27 N ATOM 0 H ARG A 11 1.486 -7.639 1.361 1.00 0.33 H new ATOM 0 HA ARG A 11 4.041 -6.571 1.063 1.00 0.37 H new ATOM 0 HB2 ARG A 11 3.640 -8.336 2.609 1.00 0.45 H new ATOM 0 HB3 ARG A 11 2.825 -9.325 1.414 1.00 0.45 H new ATOM 0 HG2 ARG A 11 4.886 -9.912 0.352 1.00 0.72 H new ATOM 0 HG3 ARG A 11 5.776 -8.689 1.237 1.00 0.72 H new ATOM 0 HD2 ARG A 11 6.120 -10.974 2.153 1.00 0.63 H new ATOM 0 HD3 ARG A 11 5.464 -9.858 3.334 1.00 0.63 H new ATOM 0 HE ARG A 11 3.345 -11.392 2.061 1.00 1.12 H new ATOM 0 HH11 ARG A 11 5.890 -11.468 4.538 1.00 1.47 H new ATOM 0 HH12 ARG A 11 5.120 -12.740 5.490 1.00 1.47 H new ATOM 0 HH21 ARG A 11 2.329 -13.067 3.346 1.00 2.27 H new ATOM 0 HH22 ARG A 11 3.116 -13.641 4.820 1.00 2.27 H new ATOM 177 N ARG A 12 3.024 -8.227 -1.572 1.00 0.40 N ATOM 178 CA ARG A 12 3.381 -8.493 -2.947 1.00 0.48 C ATOM 179 C ARG A 12 3.315 -7.223 -3.773 1.00 0.47 C ATOM 180 O ARG A 12 4.248 -6.902 -4.493 1.00 0.50 O ATOM 181 CB ARG A 12 2.494 -9.564 -3.581 1.00 0.56 C ATOM 182 CG ARG A 12 2.595 -10.933 -2.938 1.00 0.94 C ATOM 183 CD ARG A 12 1.881 -11.994 -3.769 1.00 1.18 C ATOM 184 NE ARG A 12 2.520 -12.173 -5.087 1.00 1.76 N ATOM 185 CZ ARG A 12 2.274 -13.182 -5.944 1.00 2.29 C ATOM 186 NH1 ARG A 12 1.313 -14.074 -5.695 1.00 2.31 N ATOM 187 NH2 ARG A 12 2.987 -13.282 -7.051 1.00 3.30 N ATOM 0 H ARG A 12 2.092 -8.541 -1.301 1.00 0.40 H new ATOM 0 HA ARG A 12 4.404 -8.870 -2.937 1.00 0.48 H new ATOM 0 HB2 ARG A 12 1.457 -9.232 -3.535 1.00 0.56 H new ATOM 0 HB3 ARG A 12 2.753 -9.653 -4.636 1.00 0.56 H new ATOM 0 HG2 ARG A 12 3.644 -11.205 -2.822 1.00 0.94 H new ATOM 0 HG3 ARG A 12 2.162 -10.900 -1.938 1.00 0.94 H new ATOM 0 HD2 ARG A 12 1.885 -12.942 -3.231 1.00 1.18 H new ATOM 0 HD3 ARG A 12 0.838 -11.709 -3.906 1.00 1.18 H new ATOM 0 HE ARG A 12 3.205 -11.474 -5.373 1.00 1.76 H new ATOM 0 HH11 ARG A 12 0.753 -13.997 -4.846 1.00 2.31 H new ATOM 0 HH12 ARG A 12 1.138 -14.833 -6.354 1.00 2.31 H new ATOM 0 HH21 ARG A 12 3.717 -12.598 -7.251 1.00 3.30 H new ATOM 0 HH22 ARG A 12 2.808 -14.043 -7.706 1.00 3.30 H new ATOM 201 N ALA A 13 2.228 -6.497 -3.606 1.00 0.47 N ATOM 202 CA ALA A 13 1.952 -5.283 -4.363 1.00 0.53 C ATOM 203 C ALA A 13 3.006 -4.197 -4.171 1.00 0.46 C ATOM 204 O ALA A 13 3.349 -3.497 -5.117 1.00 0.48 O ATOM 205 CB ALA A 13 0.583 -4.759 -4.016 1.00 0.63 C ATOM 0 H ALA A 13 1.499 -6.733 -2.933 1.00 0.47 H new ATOM 0 HA ALA A 13 1.986 -5.556 -5.418 1.00 0.53 H new ATOM 0 HB1 ALA A 13 0.385 -3.852 -4.587 1.00 0.63 H new ATOM 0 HB2 ALA A 13 -0.167 -5.511 -4.260 1.00 0.63 H new ATOM 0 HB3 ALA A 13 0.539 -4.534 -2.950 1.00 0.63 H new ATOM 211 N LEU A 14 3.526 -4.062 -2.960 1.00 0.42 N ATOM 212 CA LEU A 14 4.555 -3.067 -2.677 1.00 0.39 C ATOM 213 C LEU A 14 5.845 -3.400 -3.454 1.00 0.40 C ATOM 214 O LEU A 14 6.495 -2.520 -4.018 1.00 0.46 O ATOM 215 CB LEU A 14 4.818 -3.008 -1.161 1.00 0.45 C ATOM 216 CG LEU A 14 5.714 -1.868 -0.644 1.00 0.54 C ATOM 217 CD1 LEU A 14 5.074 -0.508 -0.927 1.00 0.44 C ATOM 218 CD2 LEU A 14 5.960 -2.026 0.850 1.00 1.00 C ATOM 0 H LEU A 14 3.254 -4.628 -2.156 1.00 0.42 H new ATOM 0 HA LEU A 14 4.210 -2.086 -3.004 1.00 0.39 H new ATOM 0 HB2 LEU A 14 3.856 -2.937 -0.654 1.00 0.45 H new ATOM 0 HB3 LEU A 14 5.268 -3.954 -0.860 1.00 0.45 H new ATOM 0 HG LEU A 14 6.668 -1.919 -1.168 1.00 0.54 H new ATOM 0 HD11 LEU A 14 5.723 0.284 -0.554 1.00 0.44 H new ATOM 0 HD12 LEU A 14 4.935 -0.388 -2.001 1.00 0.44 H new ATOM 0 HD13 LEU A 14 4.107 -0.450 -0.428 1.00 0.44 H new ATOM 0 HD21 LEU A 14 6.595 -1.213 1.202 1.00 1.00 H new ATOM 0 HD22 LEU A 14 5.008 -1.999 1.380 1.00 1.00 H new ATOM 0 HD23 LEU A 14 6.453 -2.980 1.039 1.00 1.00 H new ATOM 230 N VAL A 15 6.153 -4.694 -3.561 1.00 0.44 N ATOM 231 CA VAL A 15 7.358 -5.160 -4.257 1.00 0.53 C ATOM 232 C VAL A 15 7.253 -4.901 -5.779 1.00 0.55 C ATOM 233 O VAL A 15 8.275 -4.762 -6.475 1.00 0.64 O ATOM 234 CB VAL A 15 7.659 -6.678 -3.963 1.00 0.61 C ATOM 235 CG1 VAL A 15 8.902 -7.174 -4.712 1.00 0.74 C ATOM 236 CG2 VAL A 15 7.839 -6.904 -2.474 1.00 0.64 C ATOM 0 H VAL A 15 5.581 -5.444 -3.172 1.00 0.44 H new ATOM 0 HA VAL A 15 8.198 -4.584 -3.869 1.00 0.53 H new ATOM 0 HB VAL A 15 6.801 -7.249 -4.319 1.00 0.61 H new ATOM 0 HG11 VAL A 15 9.071 -8.225 -4.480 1.00 0.74 H new ATOM 0 HG12 VAL A 15 8.750 -7.060 -5.785 1.00 0.74 H new ATOM 0 HG13 VAL A 15 9.769 -6.590 -4.404 1.00 0.74 H new ATOM 0 HG21 VAL A 15 8.046 -7.958 -2.288 1.00 0.64 H new ATOM 0 HG22 VAL A 15 8.672 -6.301 -2.113 1.00 0.64 H new ATOM 0 HG23 VAL A 15 6.928 -6.615 -1.949 1.00 0.64 H new ATOM 246 N GLU A 16 6.024 -4.750 -6.259 1.00 0.59 N ATOM 247 CA GLU A 16 5.753 -4.469 -7.672 1.00 0.69 C ATOM 248 C GLU A 16 6.284 -3.084 -8.045 1.00 0.65 C ATOM 249 O GLU A 16 6.611 -2.822 -9.199 1.00 0.77 O ATOM 250 CB GLU A 16 4.249 -4.540 -7.959 1.00 0.89 C ATOM 251 CG GLU A 16 3.622 -5.908 -7.729 1.00 1.11 C ATOM 252 CD GLU A 16 4.058 -6.929 -8.745 1.00 1.54 C ATOM 253 OE1 GLU A 16 5.185 -7.450 -8.654 1.00 1.95 O ATOM 254 OE2 GLU A 16 3.260 -7.238 -9.657 1.00 2.18 O ATOM 0 H GLU A 16 5.185 -4.818 -5.683 1.00 0.59 H new ATOM 0 HA GLU A 16 6.260 -5.223 -8.274 1.00 0.69 H new ATOM 0 HB2 GLU A 16 3.738 -3.811 -7.330 1.00 0.89 H new ATOM 0 HB3 GLU A 16 4.076 -4.245 -8.994 1.00 0.89 H new ATOM 0 HG2 GLU A 16 3.885 -6.260 -6.731 1.00 1.11 H new ATOM 0 HG3 GLU A 16 2.536 -5.814 -7.758 1.00 1.11 H new ATOM 261 N SER A 17 6.379 -2.212 -7.054 1.00 0.59 N ATOM 262 CA SER A 17 6.871 -0.867 -7.265 1.00 0.64 C ATOM 263 C SER A 17 8.350 -0.757 -6.850 1.00 0.74 C ATOM 264 O SER A 17 8.918 0.326 -6.813 1.00 1.04 O ATOM 265 CB SER A 17 6.024 0.104 -6.459 1.00 0.68 C ATOM 266 OG SER A 17 4.632 -0.117 -6.710 1.00 1.27 O ATOM 0 H SER A 17 6.119 -2.418 -6.089 1.00 0.59 H new ATOM 0 HA SER A 17 6.800 -0.622 -8.325 1.00 0.64 H new ATOM 0 HB2 SER A 17 6.232 -0.019 -5.396 1.00 0.68 H new ATOM 0 HB3 SER A 17 6.288 1.129 -6.719 1.00 0.68 H new ATOM 0 HG SER A 17 4.120 0.064 -5.894 1.00 1.27 H new ATOM 272 N ALA A 18 8.971 -1.894 -6.546 1.00 0.70 N ATOM 273 CA ALA A 18 10.374 -1.901 -6.149 1.00 0.87 C ATOM 274 C ALA A 18 11.254 -2.434 -7.267 1.00 1.05 C ATOM 275 O ALA A 18 12.100 -1.719 -7.790 1.00 1.57 O ATOM 276 CB ALA A 18 10.585 -2.718 -4.867 1.00 0.95 C ATOM 0 H ALA A 18 8.529 -2.813 -6.567 1.00 0.70 H new ATOM 0 HA ALA A 18 10.662 -0.870 -5.946 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.641 -2.704 -4.597 1.00 0.95 H new ATOM 0 HB2 ALA A 18 9.998 -2.284 -4.058 1.00 0.95 H new ATOM 0 HB3 ALA A 18 10.267 -3.747 -5.035 1.00 0.95 H new ATOM 282 N GLY A 19 11.024 -3.683 -7.650 1.00 0.98 N ATOM 283 CA GLY A 19 11.834 -4.319 -8.683 1.00 1.32 C ATOM 284 C GLY A 19 13.237 -4.642 -8.196 1.00 1.47 C ATOM 285 O GLY A 19 13.525 -5.777 -7.797 1.00 1.85 O ATOM 0 H GLY A 19 10.288 -4.274 -7.264 1.00 0.98 H new ATOM 0 HA2 GLY A 19 11.345 -5.236 -9.012 1.00 1.32 H new ATOM 0 HA3 GLY A 19 11.895 -3.662 -9.550 1.00 1.32 H new ATOM 289 N GLU A 20 14.092 -3.643 -8.210 1.00 1.96 N ATOM 290 CA GLU A 20 15.449 -3.782 -7.757 1.00 2.68 C ATOM 291 C GLU A 20 15.810 -2.641 -6.825 1.00 2.91 C ATOM 292 O GLU A 20 15.638 -1.467 -7.157 1.00 3.66 O ATOM 293 CB GLU A 20 16.460 -3.854 -8.916 1.00 3.52 C ATOM 294 CG GLU A 20 16.337 -5.093 -9.796 1.00 4.20 C ATOM 295 CD GLU A 20 17.458 -5.189 -10.805 1.00 4.87 C ATOM 296 OE1 GLU A 20 18.518 -5.765 -10.505 1.00 5.27 O ATOM 297 OE2 GLU A 20 17.280 -4.688 -11.943 1.00 5.31 O ATOM 0 H GLU A 20 13.858 -2.706 -8.539 1.00 1.96 H new ATOM 0 HA GLU A 20 15.507 -4.730 -7.221 1.00 2.68 H new ATOM 0 HB2 GLU A 20 16.339 -2.969 -9.540 1.00 3.52 H new ATOM 0 HB3 GLU A 20 17.468 -3.818 -8.503 1.00 3.52 H new ATOM 0 HG2 GLU A 20 16.338 -5.984 -9.168 1.00 4.20 H new ATOM 0 HG3 GLU A 20 15.381 -5.072 -10.319 1.00 4.20 H new ATOM 304 N THR A 21 16.245 -3.004 -5.656 1.00 2.73 N ATOM 305 CA THR A 21 16.716 -2.091 -4.649 1.00 3.25 C ATOM 306 C THR A 21 17.964 -2.759 -4.044 1.00 3.14 C ATOM 307 O THR A 21 18.556 -3.613 -4.704 1.00 3.43 O ATOM 308 CB THR A 21 15.625 -1.866 -3.546 1.00 3.93 C ATOM 309 OG1 THR A 21 15.132 -3.132 -3.086 1.00 4.30 O ATOM 310 CG2 THR A 21 14.454 -1.027 -4.066 1.00 4.40 C ATOM 0 H THR A 21 16.285 -3.980 -5.363 1.00 2.73 H new ATOM 0 HA THR A 21 16.941 -1.111 -5.069 1.00 3.25 H new ATOM 0 HB THR A 21 16.093 -1.323 -2.725 1.00 3.93 H new ATOM 0 HG1 THR A 21 14.452 -2.987 -2.396 1.00 4.30 H new ATOM 0 HG21 THR A 21 13.720 -0.894 -3.271 1.00 4.40 H new ATOM 0 HG22 THR A 21 14.820 -0.052 -4.389 1.00 4.40 H new ATOM 0 HG23 THR A 21 13.987 -1.537 -4.909 1.00 4.40 H new ATOM 318 N ASP A 22 18.361 -2.424 -2.832 1.00 3.24 N ATOM 319 CA ASP A 22 19.439 -3.191 -2.198 1.00 3.46 C ATOM 320 C ASP A 22 18.806 -4.340 -1.407 1.00 3.15 C ATOM 321 O ASP A 22 19.459 -5.286 -0.994 1.00 3.71 O ATOM 322 CB ASP A 22 20.315 -2.309 -1.289 1.00 4.08 C ATOM 323 CG ASP A 22 21.544 -3.049 -0.766 1.00 4.82 C ATOM 324 OD1 ASP A 22 22.513 -3.257 -1.533 1.00 5.14 O ATOM 325 OD2 ASP A 22 21.556 -3.420 0.437 1.00 5.44 O ATOM 0 H ASP A 22 17.978 -1.659 -2.277 1.00 3.24 H new ATOM 0 HA ASP A 22 20.101 -3.586 -2.969 1.00 3.46 H new ATOM 0 HB2 ASP A 22 20.635 -1.426 -1.843 1.00 4.08 H new ATOM 0 HB3 ASP A 22 19.720 -1.958 -0.446 1.00 4.08 H new ATOM 330 N GLY A 23 17.493 -4.241 -1.257 1.00 2.69 N ATOM 331 CA GLY A 23 16.718 -5.230 -0.561 1.00 2.70 C ATOM 332 C GLY A 23 16.354 -4.777 0.838 1.00 2.24 C ATOM 333 O GLY A 23 17.157 -4.122 1.516 1.00 2.70 O ATOM 0 H GLY A 23 16.942 -3.463 -1.621 1.00 2.69 H new ATOM 0 HA2 GLY A 23 15.808 -5.441 -1.123 1.00 2.70 H new ATOM 0 HA3 GLY A 23 17.282 -6.161 -0.506 1.00 2.70 H new ATOM 337 N THR A 24 15.140 -5.090 1.251 1.00 1.89 N ATOM 338 CA THR A 24 14.626 -4.762 2.564 1.00 1.88 C ATOM 339 C THR A 24 13.906 -5.988 3.140 1.00 1.65 C ATOM 340 O THR A 24 14.058 -7.088 2.600 1.00 2.03 O ATOM 341 CB THR A 24 13.663 -3.550 2.500 1.00 2.50 C ATOM 342 OG1 THR A 24 12.748 -3.735 1.407 1.00 3.09 O ATOM 343 CG2 THR A 24 14.412 -2.241 2.308 1.00 2.87 C ATOM 0 H THR A 24 14.470 -5.591 0.668 1.00 1.89 H new ATOM 0 HA THR A 24 15.458 -4.487 3.212 1.00 1.88 H new ATOM 0 HB THR A 24 13.128 -3.494 3.448 1.00 2.50 H new ATOM 0 HG1 THR A 24 12.134 -2.972 1.362 1.00 3.09 H new ATOM 0 HG21 THR A 24 13.700 -1.417 2.268 1.00 2.87 H new ATOM 0 HG22 THR A 24 15.098 -2.088 3.142 1.00 2.87 H new ATOM 0 HG23 THR A 24 14.976 -2.278 1.376 1.00 2.87 H new ATOM 351 N ASP A 25 13.107 -5.811 4.181 1.00 1.52 N ATOM 352 CA ASP A 25 12.389 -6.928 4.766 1.00 1.56 C ATOM 353 C ASP A 25 10.916 -6.643 4.796 1.00 1.29 C ATOM 354 O ASP A 25 10.465 -5.639 5.359 1.00 1.63 O ATOM 355 CB ASP A 25 12.867 -7.255 6.194 1.00 2.14 C ATOM 356 CG ASP A 25 12.165 -8.499 6.788 1.00 2.62 C ATOM 357 OD1 ASP A 25 10.941 -8.462 6.984 1.00 3.06 O ATOM 358 OD2 ASP A 25 12.830 -9.532 7.040 1.00 3.01 O ATOM 0 H ASP A 25 12.941 -4.912 4.633 1.00 1.52 H new ATOM 0 HA ASP A 25 12.594 -7.794 4.136 1.00 1.56 H new ATOM 0 HB2 ASP A 25 13.944 -7.421 6.183 1.00 2.14 H new ATOM 0 HB3 ASP A 25 12.684 -6.396 6.840 1.00 2.14 H new ATOM 363 N LEU A 26 10.188 -7.487 4.132 1.00 1.14 N ATOM 364 CA LEU A 26 8.737 -7.482 4.155 1.00 0.93 C ATOM 365 C LEU A 26 8.287 -8.870 4.585 1.00 0.97 C ATOM 366 O LEU A 26 7.146 -9.268 4.397 1.00 1.44 O ATOM 367 CB LEU A 26 8.134 -7.130 2.757 1.00 1.11 C ATOM 368 CG LEU A 26 8.146 -5.647 2.305 1.00 0.87 C ATOM 369 CD1 LEU A 26 9.548 -5.125 2.064 1.00 1.38 C ATOM 370 CD2 LEU A 26 7.301 -5.469 1.061 1.00 1.53 C ATOM 0 H LEU A 26 10.584 -8.219 3.542 1.00 1.14 H new ATOM 0 HA LEU A 26 8.385 -6.719 4.849 1.00 0.93 H new ATOM 0 HB2 LEU A 26 8.671 -7.711 2.007 1.00 1.11 H new ATOM 0 HB3 LEU A 26 7.099 -7.473 2.745 1.00 1.11 H new ATOM 0 HG LEU A 26 7.721 -5.062 3.120 1.00 0.87 H new ATOM 0 HD11 LEU A 26 9.499 -4.082 1.750 1.00 1.38 H new ATOM 0 HD12 LEU A 26 10.127 -5.200 2.984 1.00 1.38 H new ATOM 0 HD13 LEU A 26 10.028 -5.717 1.284 1.00 1.38 H new ATOM 0 HD21 LEU A 26 7.319 -4.423 0.756 1.00 1.53 H new ATOM 0 HD22 LEU A 26 7.701 -6.088 0.258 1.00 1.53 H new ATOM 0 HD23 LEU A 26 6.274 -5.768 1.273 1.00 1.53 H new ATOM 382 N SER A 27 9.196 -9.575 5.206 1.00 1.01 N ATOM 383 CA SER A 27 8.985 -10.930 5.597 1.00 1.18 C ATOM 384 C SER A 27 8.369 -10.930 6.988 1.00 1.27 C ATOM 385 O SER A 27 7.444 -11.705 7.283 1.00 1.98 O ATOM 386 CB SER A 27 10.342 -11.679 5.574 1.00 1.52 C ATOM 387 OG SER A 27 10.190 -13.086 5.738 1.00 2.26 O ATOM 0 H SER A 27 10.116 -9.211 5.455 1.00 1.01 H new ATOM 0 HA SER A 27 8.308 -11.441 4.913 1.00 1.18 H new ATOM 0 HB2 SER A 27 10.848 -11.479 4.630 1.00 1.52 H new ATOM 0 HB3 SER A 27 10.981 -11.291 6.367 1.00 1.52 H new ATOM 0 HG SER A 27 11.071 -13.515 5.715 1.00 2.26 H new ATOM 393 N GLY A 28 8.854 -10.032 7.823 1.00 1.18 N ATOM 394 CA GLY A 28 8.330 -9.890 9.137 1.00 1.46 C ATOM 395 C GLY A 28 7.365 -8.725 9.212 1.00 1.19 C ATOM 396 O GLY A 28 6.570 -8.488 8.286 1.00 1.73 O ATOM 0 H GLY A 28 9.616 -9.392 7.598 1.00 1.18 H new ATOM 0 HA2 GLY A 28 7.821 -10.808 9.431 1.00 1.46 H new ATOM 0 HA3 GLY A 28 9.146 -9.737 9.844 1.00 1.46 H new ATOM 400 N ASP A 29 7.442 -7.971 10.273 1.00 0.90 N ATOM 401 CA ASP A 29 6.518 -6.881 10.467 1.00 0.83 C ATOM 402 C ASP A 29 6.985 -5.599 9.825 1.00 0.79 C ATOM 403 O ASP A 29 7.599 -4.751 10.466 1.00 1.33 O ATOM 404 CB ASP A 29 6.176 -6.638 11.940 1.00 1.20 C ATOM 405 CG ASP A 29 5.405 -7.774 12.567 1.00 1.95 C ATOM 406 OD1 ASP A 29 4.161 -7.810 12.434 1.00 2.44 O ATOM 407 OD2 ASP A 29 6.012 -8.645 13.204 1.00 2.68 O ATOM 0 H ASP A 29 8.131 -8.088 11.016 1.00 0.90 H new ATOM 0 HA ASP A 29 5.605 -7.199 9.963 1.00 0.83 H new ATOM 0 HB2 ASP A 29 7.098 -6.481 12.499 1.00 1.20 H new ATOM 0 HB3 ASP A 29 5.592 -5.721 12.024 1.00 1.20 H new ATOM 412 N PHE A 30 6.710 -5.453 8.538 1.00 0.42 N ATOM 413 CA PHE A 30 6.991 -4.205 7.854 1.00 0.36 C ATOM 414 C PHE A 30 5.889 -3.202 8.166 1.00 0.32 C ATOM 415 O PHE A 30 5.935 -2.057 7.767 1.00 0.35 O ATOM 416 CB PHE A 30 7.173 -4.363 6.307 1.00 0.37 C ATOM 417 CG PHE A 30 5.957 -4.829 5.535 1.00 0.35 C ATOM 418 CD1 PHE A 30 5.501 -6.138 5.626 1.00 0.40 C ATOM 419 CD2 PHE A 30 5.283 -3.949 4.695 1.00 0.38 C ATOM 420 CE1 PHE A 30 4.397 -6.555 4.900 1.00 0.46 C ATOM 421 CE2 PHE A 30 4.182 -4.360 3.972 1.00 0.42 C ATOM 422 CZ PHE A 30 3.740 -5.663 4.077 1.00 0.46 C ATOM 0 H PHE A 30 6.296 -6.178 7.952 1.00 0.42 H new ATOM 0 HA PHE A 30 7.949 -3.843 8.227 1.00 0.36 H new ATOM 0 HB2 PHE A 30 7.490 -3.403 5.900 1.00 0.37 H new ATOM 0 HB3 PHE A 30 7.984 -5.069 6.128 1.00 0.37 H new ATOM 0 HD1 PHE A 30 6.013 -6.838 6.270 1.00 0.40 H new ATOM 0 HD2 PHE A 30 5.626 -2.929 4.607 1.00 0.38 H new ATOM 0 HE1 PHE A 30 4.052 -7.575 4.978 1.00 0.46 H new ATOM 0 HE2 PHE A 30 3.668 -3.664 3.326 1.00 0.42 H new ATOM 0 HZ PHE A 30 2.877 -5.986 3.513 1.00 0.46 H new ATOM 432 N LEU A 31 4.908 -3.650 8.927 1.00 0.35 N ATOM 433 CA LEU A 31 3.790 -2.812 9.318 1.00 0.36 C ATOM 434 C LEU A 31 4.191 -1.833 10.408 1.00 0.39 C ATOM 435 O LEU A 31 3.539 -0.818 10.601 1.00 0.46 O ATOM 436 CB LEU A 31 2.631 -3.672 9.833 1.00 0.40 C ATOM 437 CG LEU A 31 2.086 -4.715 8.861 1.00 0.39 C ATOM 438 CD1 LEU A 31 0.943 -5.488 9.500 1.00 0.45 C ATOM 439 CD2 LEU A 31 1.629 -4.056 7.563 1.00 0.38 C ATOM 0 H LEU A 31 4.864 -4.602 9.291 1.00 0.35 H new ATOM 0 HA LEU A 31 3.477 -2.255 8.435 1.00 0.36 H new ATOM 0 HB2 LEU A 31 2.959 -4.184 10.737 1.00 0.40 H new ATOM 0 HB3 LEU A 31 1.814 -3.010 10.120 1.00 0.40 H new ATOM 0 HG LEU A 31 2.887 -5.415 8.623 1.00 0.39 H new ATOM 0 HD11 LEU A 31 0.565 -6.228 8.795 1.00 0.45 H new ATOM 0 HD12 LEU A 31 1.302 -5.992 10.397 1.00 0.45 H new ATOM 0 HD13 LEU A 31 0.142 -4.799 9.767 1.00 0.45 H new ATOM 0 HD21 LEU A 31 1.244 -4.817 6.884 1.00 0.38 H new ATOM 0 HD22 LEU A 31 0.843 -3.332 7.779 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.473 -3.547 7.097 1.00 0.38 H new ATOM 451 N ASP A 32 5.278 -2.145 11.102 1.00 0.43 N ATOM 452 CA ASP A 32 5.716 -1.354 12.251 1.00 0.52 C ATOM 453 C ASP A 32 6.949 -0.519 11.844 1.00 0.50 C ATOM 454 O ASP A 32 7.634 0.068 12.675 1.00 0.66 O ATOM 455 CB ASP A 32 6.056 -2.325 13.416 1.00 0.69 C ATOM 456 CG ASP A 32 6.042 -1.689 14.815 1.00 1.46 C ATOM 457 OD1 ASP A 32 7.096 -1.153 15.253 1.00 2.20 O ATOM 458 OD2 ASP A 32 4.977 -1.632 15.466 1.00 1.95 O ATOM 0 H ASP A 32 5.877 -2.943 10.890 1.00 0.43 H new ATOM 0 HA ASP A 32 4.932 -0.671 12.579 1.00 0.52 H new ATOM 0 HB2 ASP A 32 5.344 -3.150 13.401 1.00 0.69 H new ATOM 0 HB3 ASP A 32 7.043 -2.752 13.237 1.00 0.69 H new ATOM 463 N LEU A 33 7.201 -0.449 10.538 1.00 0.42 N ATOM 464 CA LEU A 33 8.339 0.291 10.016 1.00 0.50 C ATOM 465 C LEU A 33 7.826 1.408 9.070 1.00 0.45 C ATOM 466 O LEU A 33 6.633 1.421 8.755 1.00 0.57 O ATOM 467 CB LEU A 33 9.390 -0.694 9.386 1.00 0.66 C ATOM 468 CG LEU A 33 9.050 -1.483 8.112 1.00 0.80 C ATOM 469 CD1 LEU A 33 8.955 -0.608 6.875 1.00 1.52 C ATOM 470 CD2 LEU A 33 10.094 -2.552 7.924 1.00 1.18 C ATOM 0 H LEU A 33 6.628 -0.898 9.824 1.00 0.42 H new ATOM 0 HA LEU A 33 8.883 0.799 10.813 1.00 0.50 H new ATOM 0 HB2 LEU A 33 10.289 -0.115 9.176 1.00 0.66 H new ATOM 0 HB3 LEU A 33 9.652 -1.421 10.155 1.00 0.66 H new ATOM 0 HG LEU A 33 8.061 -1.924 8.240 1.00 0.80 H new ATOM 0 HD11 LEU A 33 8.712 -1.226 6.010 1.00 1.52 H new ATOM 0 HD12 LEU A 33 8.175 0.140 7.017 1.00 1.52 H new ATOM 0 HD13 LEU A 33 9.910 -0.109 6.708 1.00 1.52 H new ATOM 0 HD21 LEU A 33 9.871 -3.124 7.024 1.00 1.18 H new ATOM 0 HD22 LEU A 33 11.076 -2.089 7.825 1.00 1.18 H new ATOM 0 HD23 LEU A 33 10.092 -3.218 8.787 1.00 1.18 H new ATOM 482 N ARG A 34 8.677 2.318 8.611 1.00 0.43 N ATOM 483 CA ARG A 34 8.214 3.436 7.799 1.00 0.42 C ATOM 484 C ARG A 34 8.599 3.342 6.337 1.00 0.36 C ATOM 485 O ARG A 34 9.536 2.626 5.959 1.00 0.45 O ATOM 486 CB ARG A 34 8.691 4.759 8.377 1.00 0.58 C ATOM 487 CG ARG A 34 7.836 5.269 9.500 1.00 0.77 C ATOM 488 CD ARG A 34 8.345 6.580 10.010 1.00 1.08 C ATOM 489 NE ARG A 34 7.315 7.287 10.760 1.00 1.82 N ATOM 490 CZ ARG A 34 7.489 7.963 11.897 1.00 2.41 C ATOM 491 NH1 ARG A 34 8.666 7.926 12.530 1.00 2.43 N ATOM 492 NH2 ARG A 34 6.481 8.656 12.396 1.00 3.44 N ATOM 0 H ARG A 34 9.682 2.305 8.785 1.00 0.43 H new ATOM 0 HA ARG A 34 7.126 3.386 7.833 1.00 0.42 H new ATOM 0 HB2 ARG A 34 9.714 4.641 8.735 1.00 0.58 H new ATOM 0 HB3 ARG A 34 8.715 5.505 7.583 1.00 0.58 H new ATOM 0 HG2 ARG A 34 6.808 5.383 9.156 1.00 0.77 H new ATOM 0 HG3 ARG A 34 7.822 4.540 10.311 1.00 0.77 H new ATOM 0 HD2 ARG A 34 9.213 6.413 10.647 1.00 1.08 H new ATOM 0 HD3 ARG A 34 8.677 7.195 9.174 1.00 1.08 H new ATOM 0 HE ARG A 34 6.369 7.263 10.379 1.00 1.82 H new ATOM 0 HH11 ARG A 34 9.436 7.379 12.144 1.00 2.43 H new ATOM 0 HH12 ARG A 34 8.794 8.444 13.399 1.00 2.43 H new ATOM 0 HH21 ARG A 34 5.583 8.670 11.913 1.00 3.44 H new ATOM 0 HH22 ARG A 34 6.601 9.177 13.265 1.00 3.44 H new ATOM 506 N PHE A 35 7.903 4.133 5.518 1.00 0.33 N ATOM 507 CA PHE A 35 8.151 4.171 4.087 1.00 0.33 C ATOM 508 C PHE A 35 9.472 4.853 3.804 1.00 0.38 C ATOM 509 O PHE A 35 10.176 4.502 2.855 1.00 0.43 O ATOM 510 CB PHE A 35 6.995 4.853 3.325 1.00 0.34 C ATOM 511 CG PHE A 35 5.674 4.128 3.440 1.00 0.36 C ATOM 512 CD1 PHE A 35 5.478 2.904 2.826 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.638 4.670 4.185 1.00 0.40 C ATOM 514 CE1 PHE A 35 4.274 2.240 2.938 1.00 0.50 C ATOM 515 CE2 PHE A 35 3.433 4.012 4.299 1.00 0.48 C ATOM 516 CZ PHE A 35 3.243 2.802 3.629 1.00 0.51 C ATOM 0 H PHE A 35 7.160 4.758 5.830 1.00 0.33 H new ATOM 0 HA PHE A 35 8.206 3.144 3.726 1.00 0.33 H new ATOM 0 HB2 PHE A 35 6.875 5.869 3.701 1.00 0.34 H new ATOM 0 HB3 PHE A 35 7.264 4.933 2.272 1.00 0.34 H new ATOM 0 HD1 PHE A 35 6.278 2.462 2.251 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.777 5.619 4.682 1.00 0.40 H new ATOM 0 HE1 PHE A 35 4.148 1.272 2.477 1.00 0.50 H new ATOM 0 HE2 PHE A 35 2.641 4.429 4.903 1.00 0.48 H new ATOM 0 HZ PHE A 35 2.281 2.312 3.658 1.00 0.51 H new ATOM 526 N GLU A 36 9.814 5.803 4.670 1.00 0.48 N ATOM 527 CA GLU A 36 11.102 6.501 4.654 1.00 0.62 C ATOM 528 C GLU A 36 12.248 5.473 4.759 1.00 0.63 C ATOM 529 O GLU A 36 13.241 5.534 4.029 1.00 0.72 O ATOM 530 CB GLU A 36 11.126 7.483 5.854 1.00 0.83 C ATOM 531 CG GLU A 36 12.459 8.178 6.164 1.00 1.40 C ATOM 532 CD GLU A 36 12.972 9.067 5.055 1.00 1.83 C ATOM 533 OE1 GLU A 36 12.273 10.034 4.692 1.00 1.89 O ATOM 534 OE2 GLU A 36 14.044 8.758 4.489 1.00 2.73 O ATOM 0 H GLU A 36 9.195 6.117 5.417 1.00 0.48 H new ATOM 0 HA GLU A 36 11.234 7.056 3.725 1.00 0.62 H new ATOM 0 HB2 GLU A 36 10.377 8.254 5.675 1.00 0.83 H new ATOM 0 HB3 GLU A 36 10.815 6.937 6.744 1.00 0.83 H new ATOM 0 HG2 GLU A 36 12.341 8.776 7.068 1.00 1.40 H new ATOM 0 HG3 GLU A 36 13.210 7.418 6.380 1.00 1.40 H new ATOM 541 N ASP A 37 12.056 4.489 5.624 1.00 0.61 N ATOM 542 CA ASP A 37 13.066 3.456 5.871 1.00 0.70 C ATOM 543 C ASP A 37 13.246 2.564 4.662 1.00 0.69 C ATOM 544 O ASP A 37 14.360 2.202 4.308 1.00 0.82 O ATOM 545 CB ASP A 37 12.706 2.571 7.073 1.00 0.77 C ATOM 546 CG ASP A 37 12.594 3.313 8.376 1.00 0.98 C ATOM 547 OD1 ASP A 37 13.546 4.003 8.777 1.00 1.27 O ATOM 548 OD2 ASP A 37 11.528 3.220 9.028 1.00 1.36 O ATOM 0 H ASP A 37 11.204 4.379 6.174 1.00 0.61 H new ATOM 0 HA ASP A 37 13.994 3.987 6.084 1.00 0.70 H new ATOM 0 HB2 ASP A 37 11.759 2.071 6.870 1.00 0.77 H new ATOM 0 HB3 ASP A 37 13.462 1.792 7.175 1.00 0.77 H new ATOM 553 N ILE A 38 12.155 2.222 4.020 1.00 0.59 N ATOM 554 CA ILE A 38 12.204 1.299 2.901 1.00 0.63 C ATOM 555 C ILE A 38 12.427 1.985 1.549 1.00 0.63 C ATOM 556 O ILE A 38 12.445 1.330 0.508 1.00 0.66 O ATOM 557 CB ILE A 38 10.996 0.320 2.863 1.00 0.59 C ATOM 558 CG1 ILE A 38 9.666 1.097 2.839 1.00 0.48 C ATOM 559 CG2 ILE A 38 11.050 -0.611 4.083 1.00 0.67 C ATOM 560 CD1 ILE A 38 8.430 0.221 2.725 1.00 0.54 C ATOM 0 H ILE A 38 11.222 2.565 4.249 1.00 0.59 H new ATOM 0 HA ILE A 38 13.092 0.693 3.082 1.00 0.63 H new ATOM 0 HB ILE A 38 11.054 -0.277 1.953 1.00 0.59 H new ATOM 0 HG12 ILE A 38 9.591 1.694 3.748 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.681 1.794 2.001 1.00 0.48 H new ATOM 0 HG21 ILE A 38 10.203 -1.297 4.055 1.00 0.67 H new ATOM 0 HG22 ILE A 38 11.979 -1.181 4.065 1.00 0.67 H new ATOM 0 HG23 ILE A 38 11.006 -0.017 4.996 1.00 0.67 H new ATOM 0 HD11 ILE A 38 7.539 0.849 2.715 1.00 0.54 H new ATOM 0 HD12 ILE A 38 8.477 -0.357 1.802 1.00 0.54 H new ATOM 0 HD13 ILE A 38 8.386 -0.458 3.576 1.00 0.54 H new ATOM 572 N GLY A 39 12.659 3.281 1.583 1.00 0.63 N ATOM 573 CA GLY A 39 13.031 4.017 0.381 1.00 0.68 C ATOM 574 C GLY A 39 11.882 4.364 -0.552 1.00 0.59 C ATOM 575 O GLY A 39 12.078 4.453 -1.772 1.00 0.70 O ATOM 0 H GLY A 39 12.598 3.851 2.427 1.00 0.63 H new ATOM 0 HA2 GLY A 39 13.526 4.941 0.680 1.00 0.68 H new ATOM 0 HA3 GLY A 39 13.762 3.429 -0.173 1.00 0.68 H new ATOM 579 N TYR A 40 10.705 4.565 -0.011 1.00 0.45 N ATOM 580 CA TYR A 40 9.561 4.959 -0.820 1.00 0.45 C ATOM 581 C TYR A 40 9.232 6.410 -0.551 1.00 0.47 C ATOM 582 O TYR A 40 8.736 6.734 0.522 1.00 0.62 O ATOM 583 CB TYR A 40 8.337 4.050 -0.570 1.00 0.42 C ATOM 584 CG TYR A 40 8.444 2.661 -1.185 1.00 0.46 C ATOM 585 CD1 TYR A 40 9.342 1.725 -0.686 1.00 0.53 C ATOM 586 CD2 TYR A 40 7.672 2.298 -2.269 1.00 0.57 C ATOM 587 CE1 TYR A 40 9.447 0.475 -1.258 1.00 0.60 C ATOM 588 CE2 TYR A 40 7.778 1.059 -2.844 1.00 0.68 C ATOM 589 CZ TYR A 40 8.619 0.116 -2.270 1.00 0.67 C ATOM 590 OH TYR A 40 8.760 -1.080 -2.922 1.00 0.78 O ATOM 0 H TYR A 40 10.507 4.464 0.985 1.00 0.45 H new ATOM 0 HA TYR A 40 9.824 4.841 -1.871 1.00 0.45 H new ATOM 0 HB2 TYR A 40 8.191 3.947 0.505 1.00 0.42 H new ATOM 0 HB3 TYR A 40 7.449 4.541 -0.967 1.00 0.42 H new ATOM 0 HD1 TYR A 40 9.964 1.980 0.159 1.00 0.53 H new ATOM 0 HD2 TYR A 40 6.967 3.008 -2.674 1.00 0.57 H new ATOM 0 HE1 TYR A 40 10.191 -0.220 -0.899 1.00 0.60 H new ATOM 0 HE2 TYR A 40 7.214 0.819 -3.733 1.00 0.68 H new ATOM 0 HH TYR A 40 7.882 -1.392 -3.226 1.00 0.78 H new ATOM 600 N ASP A 41 9.543 7.275 -1.525 1.00 0.55 N ATOM 601 CA ASP A 41 9.353 8.743 -1.380 1.00 0.69 C ATOM 602 C ASP A 41 7.877 9.084 -1.303 1.00 0.85 C ATOM 603 O ASP A 41 7.314 9.381 -0.248 1.00 1.62 O ATOM 604 CB ASP A 41 9.891 9.525 -2.612 1.00 0.82 C ATOM 605 CG ASP A 41 11.325 9.317 -2.983 1.00 0.99 C ATOM 606 OD1 ASP A 41 11.596 8.404 -3.772 1.00 1.32 O ATOM 607 OD2 ASP A 41 12.174 10.140 -2.599 1.00 1.27 O ATOM 0 H ASP A 41 9.928 6.993 -2.426 1.00 0.55 H new ATOM 0 HA ASP A 41 9.892 9.023 -0.475 1.00 0.69 H new ATOM 0 HB2 ASP A 41 9.278 9.261 -3.474 1.00 0.82 H new ATOM 0 HB3 ASP A 41 9.741 10.589 -2.428 1.00 0.82 H new ATOM 612 N SER A 42 7.272 9.017 -2.459 1.00 0.50 N ATOM 613 CA SER A 42 5.917 9.371 -2.695 1.00 0.53 C ATOM 614 C SER A 42 5.541 8.813 -4.055 1.00 0.51 C ATOM 615 O SER A 42 4.585 8.063 -4.169 1.00 0.48 O ATOM 616 CB SER A 42 5.762 10.908 -2.566 1.00 0.69 C ATOM 617 OG SER A 42 4.880 11.472 -3.558 1.00 1.05 O ATOM 0 H SER A 42 7.747 8.695 -3.302 1.00 0.50 H new ATOM 0 HA SER A 42 5.230 8.947 -1.962 1.00 0.53 H new ATOM 0 HB2 SER A 42 5.382 11.147 -1.573 1.00 0.69 H new ATOM 0 HB3 SER A 42 6.743 11.375 -2.653 1.00 0.69 H new ATOM 622 N LEU A 43 6.355 9.144 -5.072 1.00 0.57 N ATOM 623 CA LEU A 43 6.185 8.638 -6.450 1.00 0.62 C ATOM 624 C LEU A 43 5.976 7.116 -6.473 1.00 0.56 C ATOM 625 O LEU A 43 4.886 6.640 -6.771 1.00 0.58 O ATOM 626 CB LEU A 43 7.404 9.019 -7.304 1.00 0.74 C ATOM 627 CG LEU A 43 7.361 8.576 -8.772 1.00 0.86 C ATOM 628 CD1 LEU A 43 6.231 9.251 -9.517 1.00 1.40 C ATOM 629 CD2 LEU A 43 8.685 8.839 -9.452 1.00 1.19 C ATOM 0 H LEU A 43 7.152 9.771 -4.964 1.00 0.57 H new ATOM 0 HA LEU A 43 5.291 9.101 -6.868 1.00 0.62 H new ATOM 0 HB2 LEU A 43 7.519 10.103 -7.275 1.00 0.74 H new ATOM 0 HB3 LEU A 43 8.294 8.592 -6.842 1.00 0.74 H new ATOM 0 HG LEU A 43 7.176 7.502 -8.789 1.00 0.86 H new ATOM 0 HD11 LEU A 43 6.228 8.916 -10.554 1.00 1.40 H new ATOM 0 HD12 LEU A 43 5.281 8.992 -9.049 1.00 1.40 H new ATOM 0 HD13 LEU A 43 6.369 10.332 -9.485 1.00 1.40 H new ATOM 0 HD21 LEU A 43 8.630 8.517 -10.492 1.00 1.19 H new ATOM 0 HD22 LEU A 43 8.908 9.905 -9.414 1.00 1.19 H new ATOM 0 HD23 LEU A 43 9.473 8.285 -8.941 1.00 1.19 H new ATOM 641 N ALA A 44 7.003 6.386 -6.047 1.00 0.54 N ATOM 642 CA ALA A 44 6.985 4.924 -6.022 1.00 0.54 C ATOM 643 C ALA A 44 5.868 4.392 -5.142 1.00 0.47 C ATOM 644 O ALA A 44 5.282 3.366 -5.417 1.00 0.53 O ATOM 645 CB ALA A 44 8.319 4.402 -5.516 1.00 0.59 C ATOM 0 H ALA A 44 7.875 6.792 -5.708 1.00 0.54 H new ATOM 0 HA ALA A 44 6.809 4.576 -7.040 1.00 0.54 H new ATOM 0 HB1 ALA A 44 8.301 3.312 -5.499 1.00 0.59 H new ATOM 0 HB2 ALA A 44 9.117 4.741 -6.177 1.00 0.59 H new ATOM 0 HB3 ALA A 44 8.498 4.777 -4.508 1.00 0.59 H new ATOM 651 N LEU A 45 5.556 5.150 -4.125 1.00 0.42 N ATOM 652 CA LEU A 45 4.605 4.750 -3.113 1.00 0.38 C ATOM 653 C LEU A 45 3.160 4.859 -3.662 1.00 0.37 C ATOM 654 O LEU A 45 2.327 3.981 -3.437 1.00 0.39 O ATOM 655 CB LEU A 45 4.857 5.634 -1.849 1.00 0.35 C ATOM 656 CG LEU A 45 4.161 5.272 -0.521 1.00 0.37 C ATOM 657 CD1 LEU A 45 4.816 6.031 0.605 1.00 0.38 C ATOM 658 CD2 LEU A 45 2.699 5.631 -0.548 1.00 0.53 C ATOM 0 H LEU A 45 5.958 6.075 -3.971 1.00 0.42 H new ATOM 0 HA LEU A 45 4.735 3.705 -2.832 1.00 0.38 H new ATOM 0 HB2 LEU A 45 5.931 5.641 -1.664 1.00 0.35 H new ATOM 0 HB3 LEU A 45 4.570 6.655 -2.101 1.00 0.35 H new ATOM 0 HG LEU A 45 4.255 4.196 -0.375 1.00 0.37 H new ATOM 0 HD11 LEU A 45 4.328 5.779 1.546 1.00 0.38 H new ATOM 0 HD12 LEU A 45 5.871 5.762 0.660 1.00 0.38 H new ATOM 0 HD13 LEU A 45 4.724 7.102 0.424 1.00 0.38 H new ATOM 0 HD21 LEU A 45 2.241 5.362 0.404 1.00 0.53 H new ATOM 0 HD22 LEU A 45 2.591 6.703 -0.713 1.00 0.53 H new ATOM 0 HD23 LEU A 45 2.206 5.088 -1.354 1.00 0.53 H new ATOM 670 N MET A 46 2.886 5.908 -4.407 1.00 0.37 N ATOM 671 CA MET A 46 1.551 6.095 -4.968 1.00 0.40 C ATOM 672 C MET A 46 1.318 5.145 -6.119 1.00 0.35 C ATOM 673 O MET A 46 0.188 4.705 -6.355 1.00 0.36 O ATOM 674 CB MET A 46 1.285 7.542 -5.397 1.00 0.52 C ATOM 675 CG MET A 46 1.309 8.541 -4.260 1.00 0.70 C ATOM 676 SD MET A 46 0.896 10.204 -4.797 1.00 0.96 S ATOM 677 CE MET A 46 1.058 11.110 -3.266 1.00 2.41 C ATOM 0 H MET A 46 3.556 6.641 -4.641 1.00 0.37 H new ATOM 0 HA MET A 46 0.841 5.869 -4.172 1.00 0.40 H new ATOM 0 HB2 MET A 46 2.031 7.833 -6.137 1.00 0.52 H new ATOM 0 HB3 MET A 46 0.313 7.591 -5.888 1.00 0.52 H new ATOM 0 HG2 MET A 46 0.605 8.226 -3.489 1.00 0.70 H new ATOM 0 HG3 MET A 46 2.299 8.545 -3.805 1.00 0.70 H new ATOM 0 HE1 MET A 46 0.832 12.162 -3.440 1.00 2.41 H new ATOM 0 HE2 MET A 46 0.363 10.707 -2.529 1.00 2.41 H new ATOM 0 HE3 MET A 46 2.078 11.015 -2.893 1.00 2.41 H new ATOM 687 N GLU A 47 2.397 4.801 -6.825 1.00 0.37 N ATOM 688 CA GLU A 47 2.302 3.833 -7.896 1.00 0.39 C ATOM 689 C GLU A 47 1.899 2.458 -7.334 1.00 0.37 C ATOM 690 O GLU A 47 1.193 1.690 -7.995 1.00 0.43 O ATOM 691 CB GLU A 47 3.591 3.778 -8.738 1.00 0.48 C ATOM 692 CG GLU A 47 3.891 5.103 -9.469 1.00 0.68 C ATOM 693 CD GLU A 47 5.083 5.041 -10.406 1.00 1.41 C ATOM 694 OE1 GLU A 47 4.946 4.510 -11.537 1.00 2.15 O ATOM 695 OE2 GLU A 47 6.189 5.467 -9.992 1.00 1.84 O ATOM 0 H GLU A 47 3.332 5.178 -6.670 1.00 0.37 H new ATOM 0 HA GLU A 47 1.517 4.152 -8.581 1.00 0.39 H new ATOM 0 HB2 GLU A 47 4.431 3.529 -8.090 1.00 0.48 H new ATOM 0 HB3 GLU A 47 3.505 2.976 -9.471 1.00 0.48 H new ATOM 0 HG2 GLU A 47 3.010 5.398 -10.039 1.00 0.68 H new ATOM 0 HG3 GLU A 47 4.066 5.882 -8.727 1.00 0.68 H new ATOM 702 N THR A 48 2.311 2.188 -6.097 1.00 0.36 N ATOM 703 CA THR A 48 1.903 0.992 -5.378 1.00 0.39 C ATOM 704 C THR A 48 0.375 1.010 -5.158 1.00 0.35 C ATOM 705 O THR A 48 -0.330 0.067 -5.533 1.00 0.40 O ATOM 706 CB THR A 48 2.600 0.940 -4.006 1.00 0.43 C ATOM 707 OG1 THR A 48 4.016 1.016 -4.184 1.00 0.51 O ATOM 708 CG2 THR A 48 2.234 -0.339 -3.265 1.00 0.51 C ATOM 0 H THR A 48 2.937 2.795 -5.568 1.00 0.36 H new ATOM 0 HA THR A 48 2.183 0.118 -5.966 1.00 0.39 H new ATOM 0 HB THR A 48 2.264 1.789 -3.410 1.00 0.43 H new ATOM 0 HG1 THR A 48 4.259 1.915 -4.490 1.00 0.51 H new ATOM 0 HG21 THR A 48 2.737 -0.356 -2.298 1.00 0.51 H new ATOM 0 HG22 THR A 48 1.155 -0.376 -3.114 1.00 0.51 H new ATOM 0 HG23 THR A 48 2.548 -1.202 -3.852 1.00 0.51 H new ATOM 716 N ALA A 49 -0.114 2.101 -4.536 1.00 0.31 N ATOM 717 CA ALA A 49 -1.542 2.309 -4.221 1.00 0.32 C ATOM 718 C ALA A 49 -2.422 2.036 -5.424 1.00 0.30 C ATOM 719 O ALA A 49 -3.333 1.185 -5.368 1.00 0.32 O ATOM 720 CB ALA A 49 -1.755 3.736 -3.751 1.00 0.38 C ATOM 0 H ALA A 49 0.480 2.873 -4.234 1.00 0.31 H new ATOM 0 HA ALA A 49 -1.820 1.609 -3.433 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -2.809 3.889 -3.519 1.00 0.38 H new ATOM 0 HB2 ALA A 49 -1.156 3.918 -2.858 1.00 0.38 H new ATOM 0 HB3 ALA A 49 -1.453 4.427 -4.538 1.00 0.38 H new ATOM 726 N ALA A 50 -2.083 2.685 -6.536 1.00 0.29 N ATOM 727 CA ALA A 50 -2.850 2.572 -7.777 1.00 0.31 C ATOM 728 C ALA A 50 -2.897 1.130 -8.310 1.00 0.31 C ATOM 729 O ALA A 50 -3.861 0.739 -8.969 1.00 0.35 O ATOM 730 CB ALA A 50 -2.290 3.515 -8.829 1.00 0.39 C ATOM 0 H ALA A 50 -1.273 3.301 -6.603 1.00 0.29 H new ATOM 0 HA ALA A 50 -3.877 2.858 -7.550 1.00 0.31 H new ATOM 0 HB1 ALA A 50 -2.870 3.421 -9.747 1.00 0.39 H new ATOM 0 HB2 ALA A 50 -2.349 4.541 -8.466 1.00 0.39 H new ATOM 0 HB3 ALA A 50 -1.249 3.260 -9.029 1.00 0.39 H new ATOM 736 N ARG A 51 -1.869 0.323 -7.997 1.00 0.32 N ATOM 737 CA ARG A 51 -1.821 -1.079 -8.447 1.00 0.38 C ATOM 738 C ARG A 51 -2.845 -1.912 -7.704 1.00 0.37 C ATOM 739 O ARG A 51 -3.354 -2.891 -8.229 1.00 0.47 O ATOM 740 CB ARG A 51 -0.412 -1.699 -8.294 1.00 0.49 C ATOM 741 CG ARG A 51 0.639 -1.102 -9.213 1.00 0.97 C ATOM 742 CD ARG A 51 0.319 -1.351 -10.681 1.00 0.98 C ATOM 743 NE ARG A 51 1.274 -0.687 -11.586 1.00 1.92 N ATOM 744 CZ ARG A 51 1.389 -0.960 -12.904 1.00 2.31 C ATOM 745 NH1 ARG A 51 0.817 -2.056 -13.412 1.00 2.05 N ATOM 746 NH2 ARG A 51 2.142 -0.178 -13.692 1.00 3.40 N ATOM 0 H ARG A 51 -1.066 0.614 -7.439 1.00 0.32 H new ATOM 0 HA ARG A 51 -2.061 -1.080 -9.510 1.00 0.38 H new ATOM 0 HB2 ARG A 51 -0.085 -1.578 -7.261 1.00 0.49 H new ATOM 0 HB3 ARG A 51 -0.477 -2.770 -8.484 1.00 0.49 H new ATOM 0 HG2 ARG A 51 0.710 -0.029 -9.034 1.00 0.97 H new ATOM 0 HG3 ARG A 51 1.613 -1.530 -8.976 1.00 0.97 H new ATOM 0 HD2 ARG A 51 0.326 -2.424 -10.874 1.00 0.98 H new ATOM 0 HD3 ARG A 51 -0.688 -0.995 -10.896 1.00 0.98 H new ATOM 0 HE ARG A 51 1.888 0.025 -11.191 1.00 1.92 H new ATOM 0 HH11 ARG A 51 0.294 -2.686 -12.804 1.00 2.05 H new ATOM 0 HH12 ARG A 51 0.904 -2.262 -14.407 1.00 2.05 H new ATOM 0 HH21 ARG A 51 2.630 0.626 -13.296 1.00 3.40 H new ATOM 0 HH22 ARG A 51 2.227 -0.387 -14.687 1.00 3.40 H new ATOM 760 N LEU A 52 -3.154 -1.517 -6.494 1.00 0.32 N ATOM 761 CA LEU A 52 -4.158 -2.199 -5.717 1.00 0.34 C ATOM 762 C LEU A 52 -5.544 -1.739 -6.118 1.00 0.33 C ATOM 763 O LEU A 52 -6.434 -2.561 -6.362 1.00 0.40 O ATOM 764 CB LEU A 52 -3.916 -2.003 -4.210 1.00 0.35 C ATOM 765 CG LEU A 52 -2.688 -2.722 -3.643 1.00 0.38 C ATOM 766 CD1 LEU A 52 -2.405 -2.275 -2.217 1.00 0.43 C ATOM 767 CD2 LEU A 52 -2.920 -4.229 -3.679 1.00 0.39 C ATOM 0 H LEU A 52 -2.722 -0.722 -6.024 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.086 -3.267 -5.924 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -3.815 -0.936 -4.011 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.798 -2.346 -3.670 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.823 -2.469 -4.256 1.00 0.38 H new ATOM 0 HD11 LEU A 52 -1.528 -2.801 -1.838 1.00 0.43 H new ATOM 0 HD12 LEU A 52 -2.219 -1.201 -2.203 1.00 0.43 H new ATOM 0 HD13 LEU A 52 -3.265 -2.503 -1.587 1.00 0.43 H new ATOM 0 HD21 LEU A 52 -2.047 -4.741 -3.276 1.00 0.39 H new ATOM 0 HD22 LEU A 52 -3.795 -4.477 -3.079 1.00 0.39 H new ATOM 0 HD23 LEU A 52 -3.084 -4.547 -4.708 1.00 0.39 H new ATOM 779 N GLU A 53 -5.705 -0.431 -6.247 1.00 0.28 N ATOM 780 CA GLU A 53 -6.990 0.167 -6.609 1.00 0.29 C ATOM 781 C GLU A 53 -7.542 -0.379 -7.920 1.00 0.31 C ATOM 782 O GLU A 53 -8.661 -0.854 -7.958 1.00 0.35 O ATOM 783 CB GLU A 53 -6.866 1.665 -6.755 1.00 0.29 C ATOM 784 CG GLU A 53 -6.485 2.422 -5.520 1.00 0.35 C ATOM 785 CD GLU A 53 -6.434 3.894 -5.819 1.00 0.41 C ATOM 786 OE1 GLU A 53 -7.483 4.479 -6.068 1.00 0.51 O ATOM 787 OE2 GLU A 53 -5.311 4.472 -5.761 1.00 0.53 O ATOM 0 H GLU A 53 -4.956 0.247 -6.106 1.00 0.28 H new ATOM 0 HA GLU A 53 -7.673 -0.090 -5.799 1.00 0.29 H new ATOM 0 HB2 GLU A 53 -6.125 1.874 -7.527 1.00 0.29 H new ATOM 0 HB3 GLU A 53 -7.819 2.054 -7.115 1.00 0.29 H new ATOM 0 HG2 GLU A 53 -7.207 2.228 -4.727 1.00 0.35 H new ATOM 0 HG3 GLU A 53 -5.515 2.081 -5.159 1.00 0.35 H new ATOM 794 N SER A 54 -6.745 -0.321 -8.966 1.00 0.35 N ATOM 795 CA SER A 54 -7.177 -0.730 -10.309 1.00 0.43 C ATOM 796 C SER A 54 -7.493 -2.240 -10.387 1.00 0.47 C ATOM 797 O SER A 54 -8.428 -2.660 -11.065 1.00 0.61 O ATOM 798 CB SER A 54 -6.098 -0.327 -11.324 1.00 0.49 C ATOM 799 OG SER A 54 -4.819 -0.789 -10.895 1.00 1.16 O ATOM 0 H SER A 54 -5.781 0.008 -8.922 1.00 0.35 H new ATOM 0 HA SER A 54 -8.109 -0.217 -10.547 1.00 0.43 H new ATOM 0 HB2 SER A 54 -6.334 -0.746 -12.302 1.00 0.49 H new ATOM 0 HB3 SER A 54 -6.082 0.757 -11.437 1.00 0.49 H new ATOM 0 HG SER A 54 -4.393 -0.103 -10.339 1.00 1.16 H new ATOM 805 N ARG A 55 -6.721 -3.012 -9.656 1.00 0.40 N ATOM 806 CA ARG A 55 -6.839 -4.465 -9.615 1.00 0.46 C ATOM 807 C ARG A 55 -8.116 -4.910 -8.872 1.00 0.47 C ATOM 808 O ARG A 55 -8.823 -5.825 -9.310 1.00 0.57 O ATOM 809 CB ARG A 55 -5.578 -4.998 -8.944 1.00 0.50 C ATOM 810 CG ARG A 55 -5.467 -6.482 -8.749 1.00 0.61 C ATOM 811 CD ARG A 55 -4.128 -6.773 -8.103 1.00 0.75 C ATOM 812 NE ARG A 55 -3.966 -8.154 -7.678 1.00 1.28 N ATOM 813 CZ ARG A 55 -3.518 -8.485 -6.460 1.00 1.65 C ATOM 814 NH1 ARG A 55 -3.142 -7.533 -5.609 1.00 1.46 N ATOM 815 NH2 ARG A 55 -3.418 -9.746 -6.087 1.00 2.65 N ATOM 0 H ARG A 55 -5.978 -2.648 -9.060 1.00 0.40 H new ATOM 0 HA ARG A 55 -6.930 -4.869 -10.623 1.00 0.46 H new ATOM 0 HB2 ARG A 55 -4.721 -4.672 -9.533 1.00 0.50 H new ATOM 0 HB3 ARG A 55 -5.492 -4.524 -7.966 1.00 0.50 H new ATOM 0 HG2 ARG A 55 -6.280 -6.845 -8.120 1.00 0.61 H new ATOM 0 HG3 ARG A 55 -5.549 -6.999 -9.705 1.00 0.61 H new ATOM 0 HD2 ARG A 55 -3.334 -6.525 -8.808 1.00 0.75 H new ATOM 0 HD3 ARG A 55 -4.003 -6.120 -7.239 1.00 0.75 H new ATOM 0 HE ARG A 55 -4.203 -8.899 -8.333 1.00 1.28 H new ATOM 0 HH11 ARG A 55 -3.195 -6.552 -5.885 1.00 1.46 H new ATOM 0 HH12 ARG A 55 -2.801 -7.784 -4.681 1.00 1.46 H new ATOM 0 HH21 ARG A 55 -3.684 -10.491 -6.731 1.00 2.65 H new ATOM 0 HH22 ARG A 55 -3.074 -9.976 -5.155 1.00 2.65 H new ATOM 829 N TYR A 56 -8.410 -4.269 -7.763 1.00 0.42 N ATOM 830 CA TYR A 56 -9.590 -4.625 -6.984 1.00 0.47 C ATOM 831 C TYR A 56 -10.825 -3.828 -7.402 1.00 0.50 C ATOM 832 O TYR A 56 -11.957 -4.259 -7.187 1.00 0.67 O ATOM 833 CB TYR A 56 -9.322 -4.533 -5.472 1.00 0.52 C ATOM 834 CG TYR A 56 -8.341 -5.589 -4.990 1.00 0.53 C ATOM 835 CD1 TYR A 56 -8.777 -6.846 -4.580 1.00 0.62 C ATOM 836 CD2 TYR A 56 -6.987 -5.308 -4.901 1.00 0.59 C ATOM 837 CE1 TYR A 56 -7.890 -7.788 -4.101 1.00 0.70 C ATOM 838 CE2 TYR A 56 -6.092 -6.251 -4.436 1.00 0.65 C ATOM 839 CZ TYR A 56 -6.546 -7.553 -4.183 1.00 0.67 C ATOM 840 OH TYR A 56 -5.666 -8.408 -3.539 1.00 0.79 O ATOM 0 H TYR A 56 -7.858 -3.503 -7.377 1.00 0.42 H new ATOM 0 HA TYR A 56 -9.812 -5.669 -7.205 1.00 0.47 H new ATOM 0 HB2 TYR A 56 -8.931 -3.543 -5.235 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.263 -4.642 -4.932 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -9.828 -7.088 -4.638 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -6.626 -4.335 -5.200 1.00 0.59 H new ATOM 0 HE1 TYR A 56 -8.255 -8.706 -3.664 1.00 0.70 H new ATOM 0 HE2 TYR A 56 -5.057 -5.989 -4.270 1.00 0.65 H new ATOM 0 HH TYR A 56 -4.987 -7.883 -3.066 1.00 0.79 H new ATOM 850 N GLY A 57 -10.607 -2.690 -8.003 1.00 0.41 N ATOM 851 CA GLY A 57 -11.691 -1.876 -8.490 1.00 0.45 C ATOM 852 C GLY A 57 -12.129 -0.833 -7.492 1.00 0.46 C ATOM 853 O GLY A 57 -13.332 -0.617 -7.296 1.00 0.61 O ATOM 0 H GLY A 57 -9.679 -2.301 -8.169 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.384 -1.384 -9.413 1.00 0.45 H new ATOM 0 HA3 GLY A 57 -12.538 -2.516 -8.736 1.00 0.45 H new ATOM 857 N VAL A 58 -11.176 -0.180 -6.852 1.00 0.38 N ATOM 858 CA VAL A 58 -11.511 0.846 -5.882 1.00 0.42 C ATOM 859 C VAL A 58 -11.000 2.220 -6.370 1.00 0.45 C ATOM 860 O VAL A 58 -10.412 2.300 -7.460 1.00 0.51 O ATOM 861 CB VAL A 58 -11.005 0.511 -4.415 1.00 0.42 C ATOM 862 CG1 VAL A 58 -11.178 -0.961 -4.104 1.00 0.59 C ATOM 863 CG2 VAL A 58 -9.561 0.935 -4.133 1.00 0.57 C ATOM 0 H VAL A 58 -10.177 -0.339 -6.984 1.00 0.38 H new ATOM 0 HA VAL A 58 -12.598 0.881 -5.808 1.00 0.42 H new ATOM 0 HB VAL A 58 -11.634 1.108 -3.755 1.00 0.42 H new ATOM 0 HG11 VAL A 58 -10.824 -1.163 -3.093 1.00 0.59 H new ATOM 0 HG12 VAL A 58 -12.232 -1.227 -4.179 1.00 0.59 H new ATOM 0 HG13 VAL A 58 -10.603 -1.553 -4.816 1.00 0.59 H new ATOM 0 HG21 VAL A 58 -9.297 0.669 -3.109 1.00 0.57 H new ATOM 0 HG22 VAL A 58 -8.890 0.425 -4.825 1.00 0.57 H new ATOM 0 HG23 VAL A 58 -9.466 2.013 -4.264 1.00 0.57 H new ATOM 873 N SER A 59 -11.227 3.257 -5.590 1.00 0.51 N ATOM 874 CA SER A 59 -10.777 4.586 -5.912 1.00 0.61 C ATOM 875 C SER A 59 -10.488 5.306 -4.598 1.00 0.56 C ATOM 876 O SER A 59 -11.383 5.456 -3.754 1.00 0.63 O ATOM 877 CB SER A 59 -11.861 5.330 -6.729 1.00 0.84 C ATOM 878 OG SER A 59 -11.407 6.617 -7.178 1.00 1.59 O ATOM 0 H SER A 59 -11.734 3.195 -4.707 1.00 0.51 H new ATOM 0 HA SER A 59 -9.875 4.554 -6.522 1.00 0.61 H new ATOM 0 HB2 SER A 59 -12.145 4.725 -7.590 1.00 0.84 H new ATOM 0 HB3 SER A 59 -12.755 5.454 -6.118 1.00 0.84 H new ATOM 0 HG SER A 59 -12.118 7.054 -7.691 1.00 1.59 H new ATOM 884 N ILE A 60 -9.253 5.643 -4.392 1.00 0.50 N ATOM 885 CA ILE A 60 -8.840 6.340 -3.203 1.00 0.48 C ATOM 886 C ILE A 60 -8.742 7.854 -3.483 1.00 0.53 C ATOM 887 O ILE A 60 -8.208 8.273 -4.499 1.00 0.63 O ATOM 888 CB ILE A 60 -7.502 5.755 -2.645 1.00 0.48 C ATOM 889 CG1 ILE A 60 -7.725 4.275 -2.262 1.00 0.64 C ATOM 890 CG2 ILE A 60 -7.004 6.555 -1.434 1.00 0.53 C ATOM 891 CD1 ILE A 60 -6.497 3.547 -1.756 1.00 0.75 C ATOM 0 H ILE A 60 -8.495 5.443 -5.045 1.00 0.50 H new ATOM 0 HA ILE A 60 -9.593 6.194 -2.428 1.00 0.48 H new ATOM 0 HB ILE A 60 -6.735 5.826 -3.417 1.00 0.48 H new ATOM 0 HG12 ILE A 60 -8.498 4.228 -1.495 1.00 0.64 H new ATOM 0 HG13 ILE A 60 -8.109 3.745 -3.134 1.00 0.64 H new ATOM 0 HG21 ILE A 60 -6.072 6.122 -1.070 1.00 0.53 H new ATOM 0 HG22 ILE A 60 -6.833 7.591 -1.728 1.00 0.53 H new ATOM 0 HG23 ILE A 60 -7.753 6.521 -0.643 1.00 0.53 H new ATOM 0 HD11 ILE A 60 -6.758 2.517 -1.515 1.00 0.75 H new ATOM 0 HD12 ILE A 60 -5.726 3.555 -2.527 1.00 0.75 H new ATOM 0 HD13 ILE A 60 -6.121 4.045 -0.862 1.00 0.75 H new ATOM 903 N PRO A 61 -9.391 8.677 -2.639 1.00 0.65 N ATOM 904 CA PRO A 61 -9.359 10.131 -2.761 1.00 0.77 C ATOM 905 C PRO A 61 -8.007 10.758 -2.362 1.00 0.65 C ATOM 906 O PRO A 61 -7.300 10.271 -1.472 1.00 0.57 O ATOM 907 CB PRO A 61 -10.475 10.605 -1.810 1.00 0.97 C ATOM 908 CG PRO A 61 -11.235 9.372 -1.445 1.00 1.08 C ATOM 909 CD PRO A 61 -10.256 8.249 -1.541 1.00 0.83 C ATOM 0 HA PRO A 61 -9.500 10.436 -3.798 1.00 0.77 H new ATOM 0 HB2 PRO A 61 -10.059 11.086 -0.925 1.00 0.97 H new ATOM 0 HB3 PRO A 61 -11.122 11.336 -2.296 1.00 0.97 H new ATOM 0 HG2 PRO A 61 -11.645 9.449 -0.438 1.00 1.08 H new ATOM 0 HG3 PRO A 61 -12.076 9.217 -2.120 1.00 1.08 H new ATOM 0 HD2 PRO A 61 -9.699 8.116 -0.614 1.00 0.83 H new ATOM 0 HD3 PRO A 61 -10.747 7.300 -1.757 1.00 0.83 H new ATOM 917 N ASP A 62 -7.732 11.885 -2.979 1.00 0.74 N ATOM 918 CA ASP A 62 -6.488 12.656 -2.854 1.00 0.73 C ATOM 919 C ASP A 62 -6.192 13.105 -1.409 1.00 0.62 C ATOM 920 O ASP A 62 -5.047 13.069 -0.965 1.00 0.64 O ATOM 921 CB ASP A 62 -6.528 13.867 -3.825 1.00 0.93 C ATOM 922 CG ASP A 62 -7.688 14.850 -3.571 1.00 1.44 C ATOM 923 OD1 ASP A 62 -8.769 14.405 -3.157 1.00 1.92 O ATOM 924 OD2 ASP A 62 -7.516 16.089 -3.748 1.00 2.07 O ATOM 0 H ASP A 62 -8.396 12.322 -3.618 1.00 0.74 H new ATOM 0 HA ASP A 62 -5.665 11.996 -3.128 1.00 0.73 H new ATOM 0 HB2 ASP A 62 -5.585 14.409 -3.749 1.00 0.93 H new ATOM 0 HB3 ASP A 62 -6.600 13.495 -4.847 1.00 0.93 H new ATOM 929 N ASP A 63 -7.209 13.528 -0.686 1.00 0.63 N ATOM 930 CA ASP A 63 -7.053 13.948 0.739 1.00 0.61 C ATOM 931 C ASP A 63 -6.706 12.753 1.642 1.00 0.59 C ATOM 932 O ASP A 63 -6.012 12.880 2.654 1.00 0.64 O ATOM 933 CB ASP A 63 -8.354 14.622 1.232 1.00 0.77 C ATOM 934 CG ASP A 63 -8.388 14.882 2.737 1.00 1.36 C ATOM 935 OD1 ASP A 63 -7.962 15.956 3.195 1.00 2.00 O ATOM 936 OD2 ASP A 63 -8.883 14.013 3.475 1.00 2.10 O ATOM 0 H ASP A 63 -8.163 13.599 -1.040 1.00 0.63 H new ATOM 0 HA ASP A 63 -6.229 14.660 0.794 1.00 0.61 H new ATOM 0 HB2 ASP A 63 -8.482 15.569 0.707 1.00 0.77 H new ATOM 0 HB3 ASP A 63 -9.202 13.992 0.963 1.00 0.77 H new ATOM 941 N VAL A 64 -7.127 11.581 1.223 1.00 0.62 N ATOM 942 CA VAL A 64 -6.955 10.363 1.992 1.00 0.69 C ATOM 943 C VAL A 64 -5.497 9.853 1.942 1.00 0.67 C ATOM 944 O VAL A 64 -5.046 9.112 2.819 1.00 0.78 O ATOM 945 CB VAL A 64 -7.971 9.276 1.510 1.00 0.82 C ATOM 946 CG1 VAL A 64 -7.763 7.944 2.189 1.00 0.98 C ATOM 947 CG2 VAL A 64 -9.380 9.763 1.751 1.00 0.90 C ATOM 0 H VAL A 64 -7.603 11.442 0.332 1.00 0.62 H new ATOM 0 HA VAL A 64 -7.166 10.586 3.038 1.00 0.69 H new ATOM 0 HB VAL A 64 -7.802 9.119 0.445 1.00 0.82 H new ATOM 0 HG11 VAL A 64 -8.495 7.228 1.817 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -6.758 7.580 1.976 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -7.885 8.061 3.266 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -10.089 9.006 1.415 1.00 0.90 H new ATOM 0 HG22 VAL A 64 -9.524 9.948 2.815 1.00 0.90 H new ATOM 0 HG23 VAL A 64 -9.546 10.687 1.196 1.00 0.90 H new ATOM 957 N ALA A 65 -4.752 10.343 0.963 1.00 0.61 N ATOM 958 CA ALA A 65 -3.357 9.938 0.754 1.00 0.67 C ATOM 959 C ALA A 65 -2.475 10.318 1.932 1.00 0.64 C ATOM 960 O ALA A 65 -1.634 9.539 2.372 1.00 0.74 O ATOM 961 CB ALA A 65 -2.804 10.581 -0.510 1.00 0.77 C ATOM 0 H ALA A 65 -5.089 11.031 0.289 1.00 0.61 H new ATOM 0 HA ALA A 65 -3.349 8.853 0.654 1.00 0.67 H new ATOM 0 HB1 ALA A 65 -1.769 10.272 -0.652 1.00 0.77 H new ATOM 0 HB2 ALA A 65 -3.398 10.266 -1.368 1.00 0.77 H new ATOM 0 HB3 ALA A 65 -2.849 11.666 -0.416 1.00 0.77 H new ATOM 967 N GLY A 66 -2.716 11.490 2.479 1.00 0.58 N ATOM 968 CA GLY A 66 -1.861 11.985 3.519 1.00 0.66 C ATOM 969 C GLY A 66 -2.337 11.630 4.903 1.00 0.68 C ATOM 970 O GLY A 66 -2.057 12.352 5.855 1.00 0.86 O ATOM 0 H GLY A 66 -3.487 12.105 2.221 1.00 0.58 H new ATOM 0 HA2 GLY A 66 -0.857 11.586 3.375 1.00 0.66 H new ATOM 0 HA3 GLY A 66 -1.789 13.069 3.435 1.00 0.66 H new ATOM 974 N ARG A 67 -3.041 10.520 5.025 1.00 0.64 N ATOM 975 CA ARG A 67 -3.563 10.103 6.313 1.00 0.79 C ATOM 976 C ARG A 67 -2.836 8.878 6.855 1.00 0.77 C ATOM 977 O ARG A 67 -3.196 8.357 7.905 1.00 0.95 O ATOM 978 CB ARG A 67 -5.078 9.849 6.229 1.00 0.94 C ATOM 979 CG ARG A 67 -5.888 11.085 5.858 1.00 1.12 C ATOM 980 CD ARG A 67 -7.389 10.821 5.876 1.00 1.40 C ATOM 981 NE ARG A 67 -8.156 12.042 5.565 1.00 1.89 N ATOM 982 CZ ARG A 67 -9.248 12.481 6.231 1.00 2.51 C ATOM 983 NH1 ARG A 67 -9.805 11.766 7.204 1.00 2.93 N ATOM 984 NH2 ARG A 67 -9.813 13.605 5.862 1.00 3.22 N ATOM 0 H ARG A 67 -3.264 9.893 4.252 1.00 0.64 H new ATOM 0 HA ARG A 67 -3.386 10.918 7.015 1.00 0.79 H new ATOM 0 HB2 ARG A 67 -5.266 9.068 5.492 1.00 0.94 H new ATOM 0 HB3 ARG A 67 -5.428 9.472 7.190 1.00 0.94 H new ATOM 0 HG2 ARG A 67 -5.655 11.891 6.553 1.00 1.12 H new ATOM 0 HG3 ARG A 67 -5.593 11.425 4.865 1.00 1.12 H new ATOM 0 HD2 ARG A 67 -7.631 10.043 5.152 1.00 1.40 H new ATOM 0 HD3 ARG A 67 -7.682 10.446 6.857 1.00 1.40 H new ATOM 0 HE ARG A 67 -7.834 12.605 4.778 1.00 1.89 H new ATOM 0 HH11 ARG A 67 -9.409 10.863 7.464 1.00 2.93 H new ATOM 0 HH12 ARG A 67 -10.628 12.121 7.690 1.00 2.93 H new ATOM 0 HH21 ARG A 67 -9.428 14.137 5.081 1.00 3.22 H new ATOM 0 HH22 ARG A 67 -10.637 13.948 6.356 1.00 3.22 H new ATOM 998 N VAL A 68 -1.801 8.449 6.165 1.00 0.62 N ATOM 999 CA VAL A 68 -1.045 7.262 6.576 1.00 0.66 C ATOM 1000 C VAL A 68 0.396 7.598 6.935 1.00 0.67 C ATOM 1001 O VAL A 68 0.897 8.670 6.551 1.00 1.00 O ATOM 1002 CB VAL A 68 -1.037 6.153 5.481 1.00 0.68 C ATOM 1003 CG1 VAL A 68 -2.408 5.534 5.321 1.00 0.77 C ATOM 1004 CG2 VAL A 68 -0.556 6.705 4.133 1.00 0.64 C ATOM 0 H VAL A 68 -1.456 8.897 5.316 1.00 0.62 H new ATOM 0 HA VAL A 68 -1.560 6.885 7.459 1.00 0.66 H new ATOM 0 HB VAL A 68 -0.341 5.382 5.809 1.00 0.68 H new ATOM 0 HG11 VAL A 68 -2.372 4.764 4.550 1.00 0.77 H new ATOM 0 HG12 VAL A 68 -2.718 5.088 6.266 1.00 0.77 H new ATOM 0 HG13 VAL A 68 -3.123 6.304 5.031 1.00 0.77 H new ATOM 0 HG21 VAL A 68 -0.562 5.907 3.390 1.00 0.64 H new ATOM 0 HG22 VAL A 68 -1.221 7.506 3.810 1.00 0.64 H new ATOM 0 HG23 VAL A 68 0.457 7.094 4.240 1.00 0.64 H new ATOM 1014 N ASP A 69 1.038 6.702 7.667 1.00 0.54 N ATOM 1015 CA ASP A 69 2.472 6.804 7.980 1.00 0.64 C ATOM 1016 C ASP A 69 3.096 5.422 7.824 1.00 0.50 C ATOM 1017 O ASP A 69 4.154 5.259 7.225 1.00 0.54 O ATOM 1018 CB ASP A 69 2.695 7.320 9.421 1.00 0.99 C ATOM 1019 CG ASP A 69 4.159 7.670 9.768 1.00 1.11 C ATOM 1020 OD1 ASP A 69 5.079 7.173 9.064 1.00 1.84 O ATOM 1021 OD2 ASP A 69 4.432 8.434 10.718 1.00 1.37 O ATOM 0 H ASP A 69 0.587 5.879 8.066 1.00 0.54 H new ATOM 0 HA ASP A 69 2.938 7.515 7.298 1.00 0.64 H new ATOM 0 HB2 ASP A 69 2.079 8.206 9.573 1.00 0.99 H new ATOM 0 HB3 ASP A 69 2.342 6.563 10.121 1.00 0.99 H new ATOM 1026 N THR A 70 2.401 4.411 8.305 1.00 0.43 N ATOM 1027 CA THR A 70 2.906 3.060 8.259 1.00 0.37 C ATOM 1028 C THR A 70 2.059 2.159 7.341 1.00 0.33 C ATOM 1029 O THR A 70 0.862 2.430 7.115 1.00 0.34 O ATOM 1030 CB THR A 70 3.002 2.458 9.683 1.00 0.42 C ATOM 1031 OG1 THR A 70 1.753 2.626 10.371 1.00 0.51 O ATOM 1032 CG2 THR A 70 4.115 3.137 10.465 1.00 0.44 C ATOM 0 H THR A 70 1.480 4.504 8.734 1.00 0.43 H new ATOM 0 HA THR A 70 3.909 3.105 7.834 1.00 0.37 H new ATOM 0 HB THR A 70 3.225 1.394 9.600 1.00 0.42 H new ATOM 0 HG1 THR A 70 1.820 2.242 11.270 1.00 0.51 H new ATOM 0 HG21 THR A 70 4.173 2.706 11.464 1.00 0.44 H new ATOM 0 HG22 THR A 70 5.064 2.989 9.950 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.907 4.204 10.542 1.00 0.44 H new ATOM 1040 N PRO A 71 2.667 1.074 6.780 1.00 0.32 N ATOM 1041 CA PRO A 71 1.976 0.114 5.899 1.00 0.31 C ATOM 1042 C PRO A 71 0.723 -0.518 6.532 1.00 0.29 C ATOM 1043 O PRO A 71 -0.163 -0.990 5.820 1.00 0.33 O ATOM 1044 CB PRO A 71 3.040 -0.953 5.638 1.00 0.34 C ATOM 1045 CG PRO A 71 4.318 -0.226 5.774 1.00 0.38 C ATOM 1046 CD PRO A 71 4.103 0.726 6.916 1.00 0.36 C ATOM 0 HA PRO A 71 1.600 0.604 5.001 1.00 0.31 H new ATOM 0 HB2 PRO A 71 2.968 -1.771 6.354 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.933 -1.389 4.645 1.00 0.34 H new ATOM 0 HG2 PRO A 71 5.141 -0.910 5.980 1.00 0.38 H new ATOM 0 HG3 PRO A 71 4.568 0.307 4.857 1.00 0.38 H new ATOM 0 HD2 PRO A 71 4.318 0.261 7.878 1.00 0.36 H new ATOM 0 HD3 PRO A 71 4.743 1.605 6.837 1.00 0.36 H new ATOM 1054 N ARG A 72 0.656 -0.506 7.865 1.00 0.30 N ATOM 1055 CA ARG A 72 -0.513 -1.005 8.596 1.00 0.34 C ATOM 1056 C ARG A 72 -1.764 -0.262 8.134 1.00 0.36 C ATOM 1057 O ARG A 72 -2.740 -0.856 7.689 1.00 0.43 O ATOM 1058 CB ARG A 72 -0.323 -0.760 10.103 1.00 0.41 C ATOM 1059 CG ARG A 72 -1.541 -1.088 10.966 1.00 0.54 C ATOM 1060 CD ARG A 72 -1.354 -0.596 12.393 1.00 0.69 C ATOM 1061 NE ARG A 72 -1.106 0.857 12.437 1.00 0.75 N ATOM 1062 CZ ARG A 72 -0.187 1.458 13.207 1.00 0.98 C ATOM 1063 NH1 ARG A 72 0.495 0.748 14.114 1.00 1.38 N ATOM 1064 NH2 ARG A 72 0.049 2.765 13.093 1.00 1.16 N ATOM 0 H ARG A 72 1.402 -0.154 8.464 1.00 0.30 H new ATOM 0 HA ARG A 72 -0.623 -2.072 8.403 1.00 0.34 H new ATOM 0 HB2 ARG A 72 0.521 -1.356 10.450 1.00 0.41 H new ATOM 0 HB3 ARG A 72 -0.059 0.286 10.256 1.00 0.41 H new ATOM 0 HG2 ARG A 72 -2.430 -0.629 10.534 1.00 0.54 H new ATOM 0 HG3 ARG A 72 -1.708 -2.165 10.969 1.00 0.54 H new ATOM 0 HD2 ARG A 72 -2.242 -0.832 12.979 1.00 0.69 H new ATOM 0 HD3 ARG A 72 -0.518 -1.123 12.854 1.00 0.69 H new ATOM 0 HE ARG A 72 -1.677 1.451 11.836 1.00 0.75 H new ATOM 0 HH11 ARG A 72 0.316 -0.251 14.220 1.00 1.38 H new ATOM 0 HH12 ARG A 72 1.194 1.206 14.699 1.00 1.38 H new ATOM 0 HH21 ARG A 72 -0.472 3.320 12.414 1.00 1.16 H new ATOM 0 HH22 ARG A 72 0.751 3.210 13.685 1.00 1.16 H new ATOM 1078 N GLU A 73 -1.643 1.033 8.153 1.00 0.37 N ATOM 1079 CA GLU A 73 -2.713 1.957 7.887 1.00 0.42 C ATOM 1080 C GLU A 73 -3.085 1.951 6.411 1.00 0.40 C ATOM 1081 O GLU A 73 -4.200 2.286 6.043 1.00 0.44 O ATOM 1082 CB GLU A 73 -2.237 3.319 8.353 1.00 0.50 C ATOM 1083 CG GLU A 73 -1.799 3.268 9.807 1.00 0.63 C ATOM 1084 CD GLU A 73 -0.853 4.358 10.196 1.00 0.74 C ATOM 1085 OE1 GLU A 73 -0.165 4.878 9.308 1.00 0.69 O ATOM 1086 OE2 GLU A 73 -0.881 4.793 11.371 1.00 1.33 O ATOM 0 H GLU A 73 -0.759 1.497 8.363 1.00 0.37 H new ATOM 0 HA GLU A 73 -3.621 1.676 8.420 1.00 0.42 H new ATOM 0 HB2 GLU A 73 -1.407 3.652 7.730 1.00 0.50 H new ATOM 0 HB3 GLU A 73 -3.038 4.049 8.235 1.00 0.50 H new ATOM 0 HG2 GLU A 73 -2.682 3.323 10.444 1.00 0.63 H new ATOM 0 HG3 GLU A 73 -1.326 2.305 10.000 1.00 0.63 H new ATOM 1093 N LEU A 74 -2.137 1.526 5.570 1.00 0.40 N ATOM 1094 CA LEU A 74 -2.355 1.413 4.130 1.00 0.43 C ATOM 1095 C LEU A 74 -3.344 0.253 3.919 1.00 0.41 C ATOM 1096 O LEU A 74 -4.298 0.353 3.135 1.00 0.42 O ATOM 1097 CB LEU A 74 -0.996 1.130 3.431 1.00 0.44 C ATOM 1098 CG LEU A 74 -0.851 1.436 1.912 1.00 0.50 C ATOM 1099 CD1 LEU A 74 0.559 1.106 1.451 1.00 1.04 C ATOM 1100 CD2 LEU A 74 -1.857 0.681 1.064 1.00 1.10 C ATOM 0 H LEU A 74 -1.201 1.252 5.870 1.00 0.40 H new ATOM 0 HA LEU A 74 -2.762 2.330 3.704 1.00 0.43 H new ATOM 0 HB2 LEU A 74 -0.231 1.701 3.956 1.00 0.44 H new ATOM 0 HB3 LEU A 74 -0.764 0.075 3.578 1.00 0.44 H new ATOM 0 HG LEU A 74 -1.051 2.499 1.779 1.00 0.50 H new ATOM 0 HD11 LEU A 74 0.654 1.322 0.387 1.00 1.04 H new ATOM 0 HD12 LEU A 74 1.275 1.709 2.009 1.00 1.04 H new ATOM 0 HD13 LEU A 74 0.761 0.049 1.626 1.00 1.04 H new ATOM 0 HD21 LEU A 74 -1.709 0.933 0.014 1.00 1.10 H new ATOM 0 HD22 LEU A 74 -1.718 -0.391 1.203 1.00 1.10 H new ATOM 0 HD23 LEU A 74 -2.867 0.958 1.365 1.00 1.10 H new ATOM 1112 N LEU A 75 -3.135 -0.818 4.671 1.00 0.41 N ATOM 1113 CA LEU A 75 -4.000 -1.993 4.616 1.00 0.41 C ATOM 1114 C LEU A 75 -5.362 -1.627 5.204 1.00 0.39 C ATOM 1115 O LEU A 75 -6.410 -1.878 4.577 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.385 -3.148 5.417 1.00 0.46 C ATOM 1117 CG LEU A 75 -4.115 -4.491 5.330 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -4.022 -5.066 3.923 1.00 0.51 C ATOM 1119 CD2 LEU A 75 -3.550 -5.462 6.345 1.00 0.54 C ATOM 0 H LEU A 75 -2.365 -0.899 5.335 1.00 0.41 H new ATOM 0 HA LEU A 75 -4.112 -2.313 3.580 1.00 0.41 H new ATOM 0 HB2 LEU A 75 -2.359 -3.292 5.078 1.00 0.46 H new ATOM 0 HB3 LEU A 75 -3.336 -2.851 6.465 1.00 0.46 H new ATOM 0 HG LEU A 75 -5.168 -4.327 5.557 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.548 -6.020 3.884 1.00 0.51 H new ATOM 0 HD12 LEU A 75 -4.477 -4.372 3.216 1.00 0.51 H new ATOM 0 HD13 LEU A 75 -2.975 -5.218 3.660 1.00 0.51 H new ATOM 0 HD21 LEU A 75 -4.078 -6.413 6.272 1.00 0.54 H new ATOM 0 HD22 LEU A 75 -2.490 -5.620 6.147 1.00 0.54 H new ATOM 0 HD23 LEU A 75 -3.675 -5.054 7.348 1.00 0.54 H new ATOM 1131 N ASP A 76 -5.332 -0.996 6.404 1.00 0.44 N ATOM 1132 CA ASP A 76 -6.551 -0.513 7.103 1.00 0.48 C ATOM 1133 C ASP A 76 -7.421 0.307 6.180 1.00 0.40 C ATOM 1134 O ASP A 76 -8.641 0.129 6.139 1.00 0.44 O ATOM 1135 CB ASP A 76 -6.216 0.381 8.324 1.00 0.66 C ATOM 1136 CG ASP A 76 -5.820 -0.355 9.589 1.00 1.06 C ATOM 1137 OD1 ASP A 76 -6.657 -1.102 10.147 1.00 1.08 O ATOM 1138 OD2 ASP A 76 -4.647 -0.236 10.000 1.00 1.89 O ATOM 0 H ASP A 76 -4.468 -0.808 6.913 1.00 0.44 H new ATOM 0 HA ASP A 76 -7.072 -1.411 7.435 1.00 0.48 H new ATOM 0 HB2 ASP A 76 -5.404 1.053 8.047 1.00 0.66 H new ATOM 0 HB3 ASP A 76 -7.083 1.003 8.544 1.00 0.66 H new ATOM 1143 N LEU A 77 -6.782 1.192 5.433 1.00 0.37 N ATOM 1144 CA LEU A 77 -7.445 2.115 4.537 1.00 0.38 C ATOM 1145 C LEU A 77 -8.245 1.359 3.488 1.00 0.33 C ATOM 1146 O LEU A 77 -9.433 1.626 3.291 1.00 0.34 O ATOM 1147 CB LEU A 77 -6.380 3.025 3.873 1.00 0.46 C ATOM 1148 CG LEU A 77 -6.849 4.359 3.244 1.00 0.57 C ATOM 1149 CD1 LEU A 77 -7.727 4.159 2.017 1.00 1.37 C ATOM 1150 CD2 LEU A 77 -7.566 5.192 4.295 1.00 1.24 C ATOM 0 H LEU A 77 -5.767 1.288 5.435 1.00 0.37 H new ATOM 0 HA LEU A 77 -8.144 2.734 5.100 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -5.626 3.258 4.625 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -5.885 2.445 3.094 1.00 0.46 H new ATOM 0 HG LEU A 77 -5.962 4.889 2.897 1.00 0.57 H new ATOM 0 HD11 LEU A 77 -8.024 5.130 1.620 1.00 1.37 H new ATOM 0 HD12 LEU A 77 -7.170 3.611 1.257 1.00 1.37 H new ATOM 0 HD13 LEU A 77 -8.616 3.592 2.294 1.00 1.37 H new ATOM 0 HD21 LEU A 77 -7.896 6.131 3.852 1.00 1.24 H new ATOM 0 HD22 LEU A 77 -8.431 4.643 4.667 1.00 1.24 H new ATOM 0 HD23 LEU A 77 -6.886 5.400 5.121 1.00 1.24 H new ATOM 1162 N ILE A 78 -7.622 0.384 2.861 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.263 -0.338 1.785 1.00 0.32 C ATOM 1164 C ILE A 78 -9.342 -1.262 2.332 1.00 0.29 C ATOM 1165 O ILE A 78 -10.462 -1.303 1.797 1.00 0.33 O ATOM 1166 CB ILE A 78 -7.236 -1.097 0.904 1.00 0.39 C ATOM 1167 CG1 ILE A 78 -6.282 -0.076 0.236 1.00 0.53 C ATOM 1168 CG2 ILE A 78 -7.940 -1.951 -0.147 1.00 0.44 C ATOM 1169 CD1 ILE A 78 -5.253 -0.684 -0.692 1.00 0.63 C ATOM 0 H ILE A 78 -6.675 0.074 3.078 1.00 0.31 H new ATOM 0 HA ILE A 78 -8.746 0.389 1.132 1.00 0.32 H new ATOM 0 HB ILE A 78 -6.656 -1.770 1.535 1.00 0.39 H new ATOM 0 HG12 ILE A 78 -6.878 0.643 -0.326 1.00 0.53 H new ATOM 0 HG13 ILE A 78 -5.763 0.480 1.017 1.00 0.53 H new ATOM 0 HG21 ILE A 78 -7.196 -2.472 -0.750 1.00 0.44 H new ATOM 0 HG22 ILE A 78 -8.582 -2.680 0.347 1.00 0.44 H new ATOM 0 HG23 ILE A 78 -8.545 -1.312 -0.790 1.00 0.44 H new ATOM 0 HD11 ILE A 78 -4.631 0.106 -1.113 1.00 0.63 H new ATOM 0 HD12 ILE A 78 -4.627 -1.381 -0.135 1.00 0.63 H new ATOM 0 HD13 ILE A 78 -5.759 -1.215 -1.498 1.00 0.63 H new ATOM 1181 N ASN A 79 -9.023 -1.965 3.423 1.00 0.30 N ATOM 1182 CA ASN A 79 -9.986 -2.855 4.077 1.00 0.33 C ATOM 1183 C ASN A 79 -11.212 -2.075 4.521 1.00 0.37 C ATOM 1184 O ASN A 79 -12.349 -2.554 4.422 1.00 0.46 O ATOM 1185 CB ASN A 79 -9.378 -3.573 5.295 1.00 0.42 C ATOM 1186 CG ASN A 79 -8.264 -4.566 4.988 1.00 0.53 C ATOM 1187 OD1 ASN A 79 -7.399 -4.788 5.815 1.00 1.21 O ATOM 1188 ND2 ASN A 79 -8.286 -5.175 3.827 1.00 0.55 N ATOM 0 H ASN A 79 -8.107 -1.935 3.871 1.00 0.30 H new ATOM 0 HA ASN A 79 -10.269 -3.609 3.342 1.00 0.33 H new ATOM 0 HB2 ASN A 79 -8.990 -2.820 5.981 1.00 0.42 H new ATOM 0 HB3 ASN A 79 -10.176 -4.100 5.818 1.00 0.42 H new ATOM 0 HD21 ASN A 79 -7.564 -5.857 3.595 1.00 0.55 H new ATOM 0 HD22 ASN A 79 -9.025 -4.966 3.156 1.00 0.55 H new ATOM 1195 N GLY A 80 -10.983 -0.865 4.986 1.00 0.37 N ATOM 1196 CA GLY A 80 -12.052 -0.022 5.424 1.00 0.46 C ATOM 1197 C GLY A 80 -12.888 0.509 4.278 1.00 0.47 C ATOM 1198 O GLY A 80 -14.120 0.536 4.369 1.00 0.57 O ATOM 0 H GLY A 80 -10.055 -0.449 5.067 1.00 0.37 H new ATOM 0 HA2 GLY A 80 -12.693 -0.580 6.107 1.00 0.46 H new ATOM 0 HA3 GLY A 80 -11.641 0.816 5.986 1.00 0.46 H new ATOM 1202 N ALA A 81 -12.231 0.901 3.192 1.00 0.43 N ATOM 1203 CA ALA A 81 -12.912 1.459 2.030 1.00 0.49 C ATOM 1204 C ALA A 81 -13.842 0.431 1.389 1.00 0.54 C ATOM 1205 O ALA A 81 -14.948 0.758 0.962 1.00 0.68 O ATOM 1206 CB ALA A 81 -11.910 1.973 1.014 1.00 0.49 C ATOM 0 H ALA A 81 -11.218 0.841 3.092 1.00 0.43 H new ATOM 0 HA ALA A 81 -13.519 2.297 2.372 1.00 0.49 H new ATOM 0 HB1 ALA A 81 -12.441 2.385 0.156 1.00 0.49 H new ATOM 0 HB2 ALA A 81 -11.297 2.751 1.469 1.00 0.49 H new ATOM 0 HB3 ALA A 81 -11.271 1.153 0.686 1.00 0.49 H new ATOM 1212 N LEU A 82 -13.395 -0.815 1.354 1.00 0.48 N ATOM 1213 CA LEU A 82 -14.191 -1.923 0.804 1.00 0.57 C ATOM 1214 C LEU A 82 -15.535 -2.077 1.513 1.00 0.70 C ATOM 1215 O LEU A 82 -16.535 -2.361 0.885 1.00 0.87 O ATOM 1216 CB LEU A 82 -13.416 -3.257 0.844 1.00 0.54 C ATOM 1217 CG LEU A 82 -12.153 -3.331 -0.021 1.00 0.55 C ATOM 1218 CD1 LEU A 82 -11.500 -4.699 0.091 1.00 0.61 C ATOM 1219 CD2 LEU A 82 -12.491 -3.032 -1.462 1.00 0.63 C ATOM 0 H LEU A 82 -12.478 -1.095 1.701 1.00 0.48 H new ATOM 0 HA LEU A 82 -14.388 -1.668 -0.237 1.00 0.57 H new ATOM 0 HB2 LEU A 82 -13.136 -3.460 1.878 1.00 0.54 H new ATOM 0 HB3 LEU A 82 -14.091 -4.055 0.534 1.00 0.54 H new ATOM 0 HG LEU A 82 -11.446 -2.584 0.340 1.00 0.55 H new ATOM 0 HD11 LEU A 82 -10.606 -4.727 -0.532 1.00 0.61 H new ATOM 0 HD12 LEU A 82 -11.226 -4.887 1.129 1.00 0.61 H new ATOM 0 HD13 LEU A 82 -12.200 -5.465 -0.244 1.00 0.61 H new ATOM 0 HD21 LEU A 82 -11.586 -3.087 -2.067 1.00 0.63 H new ATOM 0 HD22 LEU A 82 -13.215 -3.761 -1.825 1.00 0.63 H new ATOM 0 HD23 LEU A 82 -12.916 -2.031 -1.536 1.00 0.63 H new ATOM 1231 N ALA A 83 -15.560 -1.806 2.810 1.00 0.69 N ATOM 1232 CA ALA A 83 -16.774 -1.963 3.603 1.00 0.87 C ATOM 1233 C ALA A 83 -17.776 -0.825 3.368 1.00 1.01 C ATOM 1234 O ALA A 83 -18.920 -0.877 3.832 1.00 1.25 O ATOM 1235 CB ALA A 83 -16.424 -2.077 5.073 1.00 0.90 C ATOM 0 H ALA A 83 -14.752 -1.476 3.338 1.00 0.69 H new ATOM 0 HA ALA A 83 -17.261 -2.882 3.279 1.00 0.87 H new ATOM 0 HB1 ALA A 83 -17.337 -2.194 5.656 1.00 0.90 H new ATOM 0 HB2 ALA A 83 -15.781 -2.944 5.228 1.00 0.90 H new ATOM 0 HB3 ALA A 83 -15.902 -1.176 5.394 1.00 0.90 H new ATOM 1241 N GLU A 84 -17.331 0.194 2.665 1.00 0.95 N ATOM 1242 CA GLU A 84 -18.171 1.328 2.321 1.00 1.11 C ATOM 1243 C GLU A 84 -18.590 1.193 0.841 1.00 1.18 C ATOM 1244 O GLU A 84 -19.633 1.679 0.419 1.00 1.36 O ATOM 1245 CB GLU A 84 -17.361 2.618 2.517 1.00 1.15 C ATOM 1246 CG GLU A 84 -18.127 3.924 2.340 1.00 1.57 C ATOM 1247 CD GLU A 84 -19.056 4.234 3.501 1.00 1.76 C ATOM 1248 OE1 GLU A 84 -18.598 4.871 4.478 1.00 1.86 O ATOM 1249 OE2 GLU A 84 -20.244 3.904 3.450 1.00 2.49 O ATOM 0 H GLU A 84 -16.376 0.263 2.314 1.00 0.95 H new ATOM 0 HA GLU A 84 -19.059 1.358 2.953 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -16.932 2.605 3.519 1.00 1.15 H new ATOM 0 HB3 GLU A 84 -16.528 2.611 1.814 1.00 1.15 H new ATOM 0 HG2 GLU A 84 -17.416 4.742 2.223 1.00 1.57 H new ATOM 0 HG3 GLU A 84 -18.709 3.874 1.420 1.00 1.57 H new ATOM 1256 N ALA A 85 -17.750 0.515 0.074 1.00 1.15 N ATOM 1257 CA ALA A 85 -17.952 0.355 -1.357 1.00 1.34 C ATOM 1258 C ALA A 85 -18.884 -0.806 -1.685 1.00 1.47 C ATOM 1259 O ALA A 85 -19.691 -0.693 -2.611 1.00 1.86 O ATOM 1260 CB ALA A 85 -16.615 0.197 -2.073 1.00 1.37 C ATOM 0 H ALA A 85 -16.908 0.060 0.427 1.00 1.15 H new ATOM 0 HA ALA A 85 -18.438 1.262 -1.717 1.00 1.34 H new ATOM 0 HB1 ALA A 85 -16.787 0.078 -3.143 1.00 1.37 H new ATOM 0 HB2 ALA A 85 -16.003 1.082 -1.900 1.00 1.37 H new ATOM 0 HB3 ALA A 85 -16.098 -0.683 -1.689 1.00 1.37 H new ATOM 1266 N ALA A 86 -18.742 -1.922 -0.921 1.00 1.53 N ATOM 1267 CA ALA A 86 -19.571 -3.142 -1.073 1.00 1.70 C ATOM 1268 C ALA A 86 -19.258 -3.922 -2.369 1.00 2.36 C ATOM 1269 O ALA A 86 -19.677 -3.479 -3.476 1.00 2.86 O ATOM 1270 CB ALA A 86 -21.071 -2.833 -0.935 1.00 2.39 C ATOM 1271 OXT ALA A 86 -18.619 -4.987 -2.273 1.00 3.03 O ATOM 0 H ALA A 86 -18.045 -1.998 -0.180 1.00 1.53 H new ATOM 0 HA ALA A 86 -19.299 -3.802 -0.250 1.00 1.70 H new ATOM 0 HB1 ALA A 86 -21.644 -3.753 -1.053 1.00 2.39 H new ATOM 0 HB2 ALA A 86 -21.266 -2.407 0.049 1.00 2.39 H new ATOM 0 HB3 ALA A 86 -21.368 -2.120 -1.704 1.00 2.39 H new TER 1277 ALA A 86 HETATM 1278 P24 SXR A 101 5.531 12.498 -4.531 1.00 1.19 P HETATM 1279 O26 SXR A 101 6.886 11.885 -5.046 1.00 1.72 O HETATM 1280 O23 SXR A 101 5.583 13.876 -3.816 1.00 1.83 O HETATM 1281 O27 SXR A 101 4.549 12.585 -5.727 1.00 1.31 O HETATM 1282 C28 SXR A 101 4.242 11.336 -6.406 1.00 1.24 C HETATM 1283 C29 SXR A 101 3.330 11.488 -7.634 1.00 1.82 C HETATM 1284 C30 SXR A 101 2.925 10.052 -7.983 1.00 2.42 C HETATM 1285 C31 SXR A 101 2.097 12.313 -7.245 1.00 1.85 C HETATM 1286 C32 SXR A 101 4.116 12.210 -8.866 1.00 2.74 C HETATM 1287 O33 SXR A 101 4.614 13.490 -8.493 1.00 3.00 O HETATM 1288 C34 SXR A 101 3.242 12.442 -10.142 1.00 3.44 C HETATM 1289 O35 SXR A 101 3.440 13.442 -10.818 1.00 3.88 O HETATM 1290 N36 SXR A 101 2.285 11.570 -10.430 1.00 3.90 N HETATM 1291 C37 SXR A 101 1.351 11.632 -11.563 1.00 4.60 C HETATM 1292 C38 SXR A 101 0.543 10.329 -11.688 1.00 4.73 C HETATM 1293 C39 SXR A 101 -0.105 9.860 -10.374 1.00 4.02 C HETATM 1294 O40 SXR A 101 -0.291 8.669 -10.151 1.00 4.42 O HETATM 1295 N41 SXR A 101 -0.378 10.827 -9.496 1.00 3.33 N HETATM 1296 C42 SXR A 101 -0.941 10.622 -8.173 1.00 2.88 C HETATM 1297 C43 SXR A 101 -2.083 11.568 -7.842 1.00 2.85 C HETATM 1298 S1 SXR A 101 -3.594 10.854 -8.241 1.00 3.15 S HETATM 1299 C11 SXR A 101 -3.657 5.563 -1.256 1.00 2.09 C HETATM 1300 C10 SXR A 101 -2.911 4.670 -0.479 1.00 2.05 C HETATM 1301 C9 SXR A 101 -1.588 4.981 -0.126 1.00 1.91 C HETATM 1302 C8 SXR A 101 -1.024 6.198 -0.564 1.00 2.19 C HETATM 1303 C7 SXR A 101 -1.779 7.086 -1.341 1.00 2.18 C HETATM 1304 C6 SXR A 101 -3.101 6.779 -1.698 1.00 1.95 C HETATM 1305 C5 SXR A 101 -3.900 7.720 -2.519 1.00 2.57 C HETATM 1306 C4 SXR A 101 -3.718 7.607 -4.019 1.00 2.29 C HETATM 1307 C3 SXR A 101 -4.351 8.779 -4.787 1.00 2.88 C HETATM 1308 O3 SXR A 101 -5.233 9.469 -4.246 1.00 3.69 O HETATM 1309 C2 SXR A 101 -3.880 9.110 -6.183 1.00 2.88 C HETATM 1310 C1 SXR A 101 -4.157 10.537 -6.627 1.00 2.84 C