USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 279 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 22 ASN : amide:sc= -0.134 K(o=0.72,f=-8.7!) USER MOD Set 1.2: A 25 THR OG1 : rot 79:sc= 0.54 USER MOD Set 1.3: A 27 THR OG1 : rot 108:sc= 0.31 USER MOD Set 2.1: A 13 THR OG1 : rot -66:sc= -0.364 USER MOD Set 2.2: A 17 LYS NZ :NH3+ 135:sc= -0.221 (180deg=-1.24) USER MOD Single : A 1 SER N :NH3+ 145:sc= 0.403 (180deg=0.0164) USER MOD Single : A 1 SER OG : rot 180:sc= 0.153 USER MOD Single : A 2 MET CE :methyl -164:sc= -0.0181 (180deg=-0.459) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc=-0.00456 X(o=-0.0046,f=-0.0053) USER MOD Single : A 15 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.73) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.023 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 111:sc= 0.106 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -1.33 K(o=-1.3,f=-3.4!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.8! C(o=-2.5!,f=-1.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 45:sc= 0.218 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 47:sc= 0.271 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.021 10.752 -1.050 1.00 5.36 N ATOM 2 CA SER A 1 3.451 10.929 -1.411 1.00 4.79 C ATOM 3 C SER A 1 3.957 9.756 -2.245 1.00 4.03 C ATOM 4 O SER A 1 3.512 8.622 -2.071 1.00 4.41 O ATOM 5 CB SER A 1 4.268 11.053 -0.122 1.00 5.41 C ATOM 6 OG SER A 1 3.463 11.513 0.950 1.00 5.97 O ATOM 0 H1 SER A 1 1.852 11.141 -0.100 1.00 5.36 H new ATOM 0 H2 SER A 1 1.424 11.252 -1.740 1.00 5.36 H new ATOM 0 H3 SER A 1 1.784 9.739 -1.057 1.00 5.36 H new ATOM 0 HA SER A 1 3.560 11.831 -2.013 1.00 4.79 H new ATOM 0 HB2 SER A 1 4.700 10.085 0.133 1.00 5.41 H new ATOM 0 HB3 SER A 1 5.098 11.742 -0.279 1.00 5.41 H new ATOM 0 HG SER A 1 4.008 11.582 1.762 1.00 5.97 H new ATOM 14 N MET A 2 4.886 10.039 -3.153 1.00 3.36 N ATOM 15 CA MET A 2 5.451 9.008 -4.015 1.00 2.96 C ATOM 16 C MET A 2 6.832 8.586 -3.525 1.00 1.79 C ATOM 17 O MET A 2 7.759 9.395 -3.484 1.00 1.91 O ATOM 18 CB MET A 2 5.542 9.511 -5.458 1.00 3.67 C ATOM 19 CG MET A 2 4.299 10.254 -5.924 1.00 4.65 C ATOM 20 SD MET A 2 4.672 11.890 -6.582 1.00 5.71 S ATOM 21 CE MET A 2 4.426 12.906 -5.127 1.00 6.63 C ATOM 0 H MET A 2 5.263 10.974 -3.310 1.00 3.36 H new ATOM 0 HA MET A 2 4.791 8.141 -3.981 1.00 2.96 H new ATOM 0 HB2 MET A 2 6.405 10.170 -5.550 1.00 3.67 H new ATOM 0 HB3 MET A 2 5.717 8.662 -6.119 1.00 3.67 H new ATOM 0 HG2 MET A 2 3.795 9.665 -6.690 1.00 4.65 H new ATOM 0 HG3 MET A 2 3.605 10.352 -5.089 1.00 4.65 H new ATOM 0 HE1 MET A 2 4.338 13.951 -5.424 1.00 6.63 H new ATOM 0 HE2 MET A 2 3.514 12.596 -4.616 1.00 6.63 H new ATOM 0 HE3 MET A 2 5.276 12.790 -4.454 1.00 6.63 H new ATOM 31 N GLY A 3 6.961 7.317 -3.154 1.00 1.28 N ATOM 32 CA GLY A 3 8.234 6.813 -2.672 1.00 0.21 C ATOM 33 C GLY A 3 8.104 5.482 -1.959 1.00 0.18 C ATOM 34 O GLY A 3 8.967 5.112 -1.162 1.00 0.21 O ATOM 0 H GLY A 3 6.208 6.629 -3.178 1.00 1.28 H new ATOM 0 HA2 GLY A 3 8.919 6.705 -3.513 1.00 0.21 H new ATOM 0 HA3 GLY A 3 8.675 7.543 -1.993 1.00 0.21 H new ATOM 38 N LEU A 4 7.024 4.760 -2.243 1.00 0.16 N ATOM 39 CA LEU A 4 6.789 3.460 -1.629 1.00 0.14 C ATOM 40 C LEU A 4 7.899 2.478 -1.997 1.00 0.14 C ATOM 41 O LEU A 4 8.459 2.551 -3.090 1.00 0.17 O ATOM 42 CB LEU A 4 5.441 2.897 -2.079 1.00 0.17 C ATOM 43 CG LEU A 4 4.334 3.928 -2.307 1.00 0.19 C ATOM 44 CD1 LEU A 4 3.379 3.447 -3.387 1.00 0.28 C ATOM 45 CD2 LEU A 4 3.583 4.199 -1.015 1.00 0.23 C ATOM 0 H LEU A 4 6.298 5.055 -2.896 1.00 0.16 H new ATOM 0 HA LEU A 4 6.782 3.595 -0.547 1.00 0.14 H new ATOM 0 HB2 LEU A 4 5.591 2.341 -3.005 1.00 0.17 H new ATOM 0 HB3 LEU A 4 5.098 2.183 -1.330 1.00 0.17 H new ATOM 0 HG LEU A 4 4.792 4.860 -2.639 1.00 0.19 H new ATOM 0 HD11 LEU A 4 2.597 4.191 -3.538 1.00 0.28 H new ATOM 0 HD12 LEU A 4 3.926 3.301 -4.318 1.00 0.28 H new ATOM 0 HD13 LEU A 4 2.928 2.503 -3.080 1.00 0.28 H new ATOM 0 HD21 LEU A 4 2.800 4.935 -1.197 1.00 0.23 H new ATOM 0 HD22 LEU A 4 3.135 3.273 -0.654 1.00 0.23 H new ATOM 0 HD23 LEU A 4 4.275 4.584 -0.266 1.00 0.23 H new ATOM 57 N PRO A 5 8.217 1.530 -1.093 1.00 0.15 N ATOM 58 CA PRO A 5 9.250 0.518 -1.340 1.00 0.19 C ATOM 59 C PRO A 5 9.043 -0.202 -2.674 1.00 0.18 C ATOM 60 O PRO A 5 7.985 -0.080 -3.292 1.00 0.16 O ATOM 61 CB PRO A 5 9.074 -0.462 -0.175 1.00 0.22 C ATOM 62 CG PRO A 5 8.448 0.338 0.912 1.00 0.21 C ATOM 63 CD PRO A 5 7.592 1.372 0.235 1.00 0.16 C ATOM 0 HA PRO A 5 10.246 0.957 -1.399 1.00 0.19 H new ATOM 0 HB2 PRO A 5 8.442 -1.303 -0.459 1.00 0.22 H new ATOM 0 HB3 PRO A 5 10.032 -0.875 0.141 1.00 0.22 H new ATOM 0 HG2 PRO A 5 7.849 -0.296 1.565 1.00 0.21 H new ATOM 0 HG3 PRO A 5 9.208 0.810 1.535 1.00 0.21 H new ATOM 0 HD2 PRO A 5 6.556 1.043 0.153 1.00 0.16 H new ATOM 0 HD3 PRO A 5 7.585 2.311 0.789 1.00 0.16 H new ATOM 71 N PRO A 6 10.056 -0.959 -3.145 1.00 0.24 N ATOM 72 CA PRO A 6 9.964 -1.705 -4.406 1.00 0.27 C ATOM 73 C PRO A 6 8.722 -2.585 -4.457 1.00 0.25 C ATOM 74 O PRO A 6 8.131 -2.784 -5.519 1.00 0.41 O ATOM 75 CB PRO A 6 11.235 -2.569 -4.418 1.00 0.38 C ATOM 76 CG PRO A 6 11.759 -2.517 -3.023 1.00 0.38 C ATOM 77 CD PRO A 6 11.349 -1.181 -2.482 1.00 0.29 C ATOM 0 HA PRO A 6 9.886 -1.040 -5.266 1.00 0.27 H new ATOM 0 HB2 PRO A 6 11.012 -3.593 -4.716 1.00 0.38 H new ATOM 0 HB3 PRO A 6 11.967 -2.183 -5.128 1.00 0.38 H new ATOM 0 HG2 PRO A 6 11.347 -3.326 -2.420 1.00 0.38 H new ATOM 0 HG3 PRO A 6 12.843 -2.629 -3.008 1.00 0.38 H new ATOM 0 HD2 PRO A 6 11.253 -1.194 -1.396 1.00 0.29 H new ATOM 0 HD3 PRO A 6 12.072 -0.403 -2.729 1.00 0.29 H new ATOM 85 N GLY A 7 8.324 -3.095 -3.296 1.00 0.31 N ATOM 86 CA GLY A 7 7.148 -3.943 -3.221 1.00 0.29 C ATOM 87 C GLY A 7 6.010 -3.298 -2.452 1.00 0.44 C ATOM 88 O GLY A 7 5.494 -3.875 -1.498 1.00 1.03 O ATOM 0 H GLY A 7 8.795 -2.936 -2.405 1.00 0.31 H new ATOM 0 HA2 GLY A 7 6.811 -4.180 -4.230 1.00 0.29 H new ATOM 0 HA3 GLY A 7 7.415 -4.886 -2.744 1.00 0.29 H new ATOM 92 N TRP A 8 5.620 -2.096 -2.870 1.00 0.14 N ATOM 93 CA TRP A 8 4.526 -1.375 -2.225 1.00 0.09 C ATOM 94 C TRP A 8 3.893 -0.381 -3.193 1.00 0.10 C ATOM 95 O TRP A 8 4.555 0.538 -3.672 1.00 0.18 O ATOM 96 CB TRP A 8 5.027 -0.642 -0.974 1.00 0.13 C ATOM 97 CG TRP A 8 5.001 -1.485 0.263 1.00 0.11 C ATOM 98 CD1 TRP A 8 6.077 -1.979 0.940 1.00 0.11 C ATOM 99 CD2 TRP A 8 3.840 -1.934 0.970 1.00 0.13 C ATOM 100 NE1 TRP A 8 5.659 -2.702 2.028 1.00 0.11 N ATOM 101 CE2 TRP A 8 4.289 -2.687 2.072 1.00 0.11 C ATOM 102 CE3 TRP A 8 2.465 -1.757 0.791 1.00 0.17 C ATOM 103 CZ2 TRP A 8 3.411 -3.276 2.980 1.00 0.13 C ATOM 104 CZ3 TRP A 8 1.595 -2.345 1.693 1.00 0.19 C ATOM 105 CH2 TRP A 8 2.071 -3.093 2.774 1.00 0.16 C ATOM 0 H TRP A 8 6.046 -1.601 -3.653 1.00 0.14 H new ATOM 0 HA TRP A 8 3.771 -2.102 -1.927 1.00 0.09 H new ATOM 0 HB2 TRP A 8 6.046 -0.298 -1.148 1.00 0.13 H new ATOM 0 HB3 TRP A 8 4.414 0.245 -0.813 1.00 0.13 H new ATOM 0 HD1 TRP A 8 7.108 -1.823 0.660 1.00 0.11 H new ATOM 0 HE1 TRP A 8 6.269 -3.174 2.696 1.00 0.11 H new ATOM 0 HE3 TRP A 8 2.089 -1.173 -0.035 1.00 0.17 H new ATOM 0 HZ2 TRP A 8 3.775 -3.856 3.815 1.00 0.13 H new ATOM 0 HZ3 TRP A 8 0.530 -2.224 1.559 1.00 0.19 H new ATOM 0 HH2 TRP A 8 1.366 -3.536 3.461 1.00 0.16 H new ATOM 116 N ASP A 9 2.615 -0.586 -3.494 1.00 0.15 N ATOM 117 CA ASP A 9 1.892 0.302 -4.401 1.00 0.16 C ATOM 118 C ASP A 9 0.668 0.890 -3.713 1.00 0.13 C ATOM 119 O ASP A 9 0.226 0.383 -2.684 1.00 0.19 O ATOM 120 CB ASP A 9 1.471 -0.448 -5.665 1.00 0.18 C ATOM 121 CG ASP A 9 0.343 -1.429 -5.411 1.00 1.44 C ATOM 122 OD1 ASP A 9 0.453 -2.225 -4.456 1.00 2.10 O ATOM 123 OD2 ASP A 9 -0.651 -1.398 -6.166 1.00 1.90 O ATOM 0 H ASP A 9 2.058 -1.357 -3.125 1.00 0.15 H new ATOM 0 HA ASP A 9 2.560 1.116 -4.682 1.00 0.16 H new ATOM 0 HB2 ASP A 9 1.159 0.271 -6.423 1.00 0.18 H new ATOM 0 HB3 ASP A 9 2.330 -0.984 -6.068 1.00 0.18 H new ATOM 128 N GLU A 10 0.119 1.959 -4.287 1.00 0.16 N ATOM 129 CA GLU A 10 -1.043 2.618 -3.703 1.00 0.14 C ATOM 130 C GLU A 10 -2.219 2.659 -4.676 1.00 0.13 C ATOM 131 O GLU A 10 -2.039 2.842 -5.880 1.00 0.19 O ATOM 132 CB GLU A 10 -0.673 4.039 -3.255 1.00 0.21 C ATOM 133 CG GLU A 10 -0.845 5.101 -4.331 1.00 0.63 C ATOM 134 CD GLU A 10 0.179 4.977 -5.443 1.00 1.07 C ATOM 135 OE1 GLU A 10 1.390 4.986 -5.138 1.00 1.53 O ATOM 136 OE2 GLU A 10 -0.231 4.874 -6.618 1.00 1.87 O ATOM 0 H GLU A 10 0.459 2.383 -5.150 1.00 0.16 H new ATOM 0 HA GLU A 10 -1.354 2.036 -2.836 1.00 0.14 H new ATOM 0 HB2 GLU A 10 -1.287 4.307 -2.395 1.00 0.21 H new ATOM 0 HB3 GLU A 10 0.364 4.043 -2.920 1.00 0.21 H new ATOM 0 HG2 GLU A 10 -1.847 5.025 -4.754 1.00 0.63 H new ATOM 0 HG3 GLU A 10 -0.765 6.089 -3.877 1.00 0.63 H new ATOM 143 N TYR A 11 -3.424 2.502 -4.133 1.00 0.15 N ATOM 144 CA TYR A 11 -4.647 2.537 -4.930 1.00 0.23 C ATOM 145 C TYR A 11 -5.870 2.549 -4.023 1.00 0.22 C ATOM 146 O TYR A 11 -5.810 2.091 -2.885 1.00 0.22 O ATOM 147 CB TYR A 11 -4.710 1.333 -5.876 1.00 0.32 C ATOM 148 CG TYR A 11 -4.471 1.685 -7.327 1.00 0.46 C ATOM 149 CD1 TYR A 11 -5.294 2.591 -7.985 1.00 0.61 C ATOM 150 CD2 TYR A 11 -3.423 1.115 -8.038 1.00 0.53 C ATOM 151 CE1 TYR A 11 -5.082 2.914 -9.311 1.00 0.77 C ATOM 152 CE2 TYR A 11 -3.204 1.433 -9.364 1.00 0.69 C ATOM 153 CZ TYR A 11 -4.026 2.330 -9.996 1.00 0.79 C ATOM 154 OH TYR A 11 -3.819 2.657 -11.316 1.00 0.97 O ATOM 0 H TYR A 11 -3.579 2.348 -3.137 1.00 0.15 H new ATOM 0 HA TYR A 11 -4.639 3.449 -5.526 1.00 0.23 H new ATOM 0 HB2 TYR A 11 -3.969 0.598 -5.563 1.00 0.32 H new ATOM 0 HB3 TYR A 11 -5.688 0.860 -5.783 1.00 0.32 H new ATOM 0 HD1 TYR A 11 -6.113 3.050 -7.451 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -2.768 0.411 -7.546 1.00 0.53 H new ATOM 0 HE1 TYR A 11 -5.733 3.616 -9.811 1.00 0.77 H new ATOM 0 HE2 TYR A 11 -2.387 0.976 -9.902 1.00 0.69 H new ATOM 0 HH TYR A 11 -3.041 2.167 -11.656 1.00 0.97 H new ATOM 164 N LYS A 12 -6.976 3.089 -4.524 1.00 0.25 N ATOM 165 CA LYS A 12 -8.203 3.165 -3.741 1.00 0.28 C ATOM 166 C LYS A 12 -9.114 1.978 -4.034 1.00 0.35 C ATOM 167 O LYS A 12 -9.394 1.669 -5.192 1.00 0.43 O ATOM 168 CB LYS A 12 -8.942 4.469 -4.037 1.00 0.35 C ATOM 169 CG LYS A 12 -8.549 5.615 -3.120 1.00 0.42 C ATOM 170 CD LYS A 12 -9.309 6.887 -3.461 1.00 0.43 C ATOM 171 CE LYS A 12 -8.746 7.560 -4.702 1.00 0.48 C ATOM 172 NZ LYS A 12 -8.952 9.034 -4.677 1.00 1.44 N ATOM 0 H LYS A 12 -7.048 3.479 -5.464 1.00 0.25 H new ATOM 0 HA LYS A 12 -7.929 3.139 -2.686 1.00 0.28 H new ATOM 0 HB2 LYS A 12 -8.749 4.759 -5.070 1.00 0.35 H new ATOM 0 HB3 LYS A 12 -10.015 4.296 -3.949 1.00 0.35 H new ATOM 0 HG2 LYS A 12 -8.747 5.338 -2.085 1.00 0.42 H new ATOM 0 HG3 LYS A 12 -7.477 5.797 -3.202 1.00 0.42 H new ATOM 0 HD2 LYS A 12 -10.361 6.651 -3.620 1.00 0.43 H new ATOM 0 HD3 LYS A 12 -9.261 7.577 -2.619 1.00 0.43 H new ATOM 0 HE2 LYS A 12 -7.681 7.344 -4.780 1.00 0.48 H new ATOM 0 HE3 LYS A 12 -9.222 7.142 -5.589 1.00 0.48 H new ATOM 0 HZ1 LYS A 12 -8.554 9.455 -5.541 1.00 1.44 H new ATOM 0 HZ2 LYS A 12 -9.970 9.241 -4.628 1.00 1.44 H new ATOM 0 HZ3 LYS A 12 -8.476 9.437 -3.845 1.00 1.44 H new ATOM 186 N THR A 13 -9.578 1.320 -2.976 1.00 0.34 N ATOM 187 CA THR A 13 -10.462 0.168 -3.118 1.00 0.43 C ATOM 188 C THR A 13 -11.901 0.609 -3.388 1.00 0.51 C ATOM 189 O THR A 13 -12.143 1.741 -3.804 1.00 0.83 O ATOM 190 CB THR A 13 -10.429 -0.723 -1.862 1.00 0.42 C ATOM 191 OG1 THR A 13 -9.300 -0.384 -1.050 1.00 0.73 O ATOM 192 CG2 THR A 13 -10.359 -2.193 -2.246 1.00 0.65 C ATOM 0 H THR A 13 -9.357 1.565 -2.011 1.00 0.34 H new ATOM 0 HA THR A 13 -10.099 -0.409 -3.969 1.00 0.43 H new ATOM 0 HB THR A 13 -11.346 -0.553 -1.298 1.00 0.42 H new ATOM 0 HG1 THR A 13 -8.474 -0.613 -1.526 1.00 0.73 H new ATOM 0 HG21 THR A 13 -10.337 -2.804 -1.344 1.00 0.65 H new ATOM 0 HG22 THR A 13 -11.234 -2.456 -2.841 1.00 0.65 H new ATOM 0 HG23 THR A 13 -9.456 -2.374 -2.829 1.00 0.65 H new ATOM 200 N HIS A 14 -12.849 -0.297 -3.157 1.00 0.48 N ATOM 201 CA HIS A 14 -14.262 -0.006 -3.382 1.00 0.51 C ATOM 202 C HIS A 14 -14.717 1.187 -2.547 1.00 0.53 C ATOM 203 O HIS A 14 -15.292 2.141 -3.071 1.00 0.63 O ATOM 204 CB HIS A 14 -15.114 -1.231 -3.044 1.00 0.58 C ATOM 205 CG HIS A 14 -15.948 -1.718 -4.188 1.00 0.72 C ATOM 206 ND1 HIS A 14 -15.937 -3.027 -4.626 1.00 1.22 N ATOM 207 CD2 HIS A 14 -16.826 -1.065 -4.986 1.00 1.56 C ATOM 208 CE1 HIS A 14 -16.770 -3.155 -5.643 1.00 1.54 C ATOM 209 NE2 HIS A 14 -17.321 -1.980 -5.881 1.00 1.84 N ATOM 0 H HIS A 14 -12.663 -1.239 -2.814 1.00 0.48 H new ATOM 0 HA HIS A 14 -14.391 0.243 -4.435 1.00 0.51 H new ATOM 0 HB2 HIS A 14 -14.460 -2.038 -2.714 1.00 0.58 H new ATOM 0 HB3 HIS A 14 -15.768 -0.988 -2.207 1.00 0.58 H new ATOM 0 HD2 HIS A 14 -17.088 -0.019 -4.929 1.00 1.56 H new ATOM 0 HE1 HIS A 14 -16.967 -4.067 -6.187 1.00 1.54 H new ATOM 0 HE2 HIS A 14 -18.005 -1.783 -6.612 1.00 1.84 H new ATOM 218 N ASN A 15 -14.455 1.125 -1.244 1.00 0.55 N ATOM 219 CA ASN A 15 -14.835 2.200 -0.332 1.00 0.63 C ATOM 220 C ASN A 15 -14.062 3.478 -0.640 1.00 0.59 C ATOM 221 O ASN A 15 -14.385 4.551 -0.128 1.00 0.86 O ATOM 222 CB ASN A 15 -14.591 1.782 1.112 1.00 0.73 C ATOM 223 CG ASN A 15 -14.943 0.327 1.366 1.00 1.18 C ATOM 224 OD1 ASN A 15 -15.878 -0.209 0.773 1.00 2.09 O ATOM 225 ND2 ASN A 15 -14.193 -0.317 2.253 1.00 1.59 N ATOM 0 H ASN A 15 -13.981 0.341 -0.796 1.00 0.55 H new ATOM 0 HA ASN A 15 -15.898 2.398 -0.471 1.00 0.63 H new ATOM 0 HB2 ASN A 15 -13.543 1.947 1.362 1.00 0.73 H new ATOM 0 HB3 ASN A 15 -15.181 2.416 1.774 1.00 0.73 H new ATOM 0 HD21 ASN A 15 -14.383 -1.296 2.466 1.00 1.59 H new ATOM 0 HD22 ASN A 15 -13.427 0.168 2.721 1.00 1.59 H new ATOM 232 N GLY A 16 -13.042 3.354 -1.482 1.00 0.35 N ATOM 233 CA GLY A 16 -12.231 4.500 -1.847 1.00 0.31 C ATOM 234 C GLY A 16 -11.073 4.715 -0.897 1.00 0.25 C ATOM 235 O GLY A 16 -10.486 5.796 -0.862 1.00 0.27 O ATOM 0 H GLY A 16 -12.762 2.476 -1.920 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -11.847 4.362 -2.858 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -12.855 5.393 -1.862 1.00 0.31 H new ATOM 239 N LYS A 17 -10.748 3.689 -0.117 1.00 0.22 N ATOM 240 CA LYS A 17 -9.622 3.770 0.801 1.00 0.19 C ATOM 241 C LYS A 17 -8.321 3.586 0.030 1.00 0.17 C ATOM 242 O LYS A 17 -8.158 2.608 -0.703 1.00 0.19 O ATOM 243 CB LYS A 17 -9.745 2.722 1.919 1.00 0.21 C ATOM 244 CG LYS A 17 -9.480 1.296 1.472 1.00 0.26 C ATOM 245 CD LYS A 17 -10.671 0.402 1.761 1.00 0.54 C ATOM 246 CE LYS A 17 -10.249 -1.045 1.950 1.00 0.72 C ATOM 247 NZ LYS A 17 -11.135 -1.985 1.211 1.00 0.95 N ATOM 0 H LYS A 17 -11.245 2.799 -0.103 1.00 0.22 H new ATOM 0 HA LYS A 17 -9.622 4.754 1.271 1.00 0.19 H new ATOM 0 HB2 LYS A 17 -9.047 2.976 2.717 1.00 0.21 H new ATOM 0 HB3 LYS A 17 -10.748 2.777 2.343 1.00 0.21 H new ATOM 0 HG2 LYS A 17 -9.261 1.281 0.404 1.00 0.26 H new ATOM 0 HG3 LYS A 17 -8.599 0.909 1.984 1.00 0.26 H new ATOM 0 HD2 LYS A 17 -11.182 0.753 2.658 1.00 0.54 H new ATOM 0 HD3 LYS A 17 -11.385 0.469 0.940 1.00 0.54 H new ATOM 0 HE2 LYS A 17 -9.222 -1.171 1.608 1.00 0.72 H new ATOM 0 HE3 LYS A 17 -10.264 -1.291 3.012 1.00 0.72 H new ATOM 0 HZ1 LYS A 17 -10.555 -2.692 0.716 1.00 0.95 H new ATOM 0 HZ2 LYS A 17 -11.768 -2.465 1.882 1.00 0.95 H new ATOM 0 HZ3 LYS A 17 -11.702 -1.456 0.518 1.00 0.95 H new ATOM 261 N THR A 18 -7.433 4.569 0.129 1.00 0.18 N ATOM 262 CA THR A 18 -6.153 4.500 -0.561 1.00 0.20 C ATOM 263 C THR A 18 -5.291 3.407 0.054 1.00 0.16 C ATOM 264 O THR A 18 -4.407 3.677 0.868 1.00 0.23 O ATOM 265 CB THR A 18 -5.400 5.843 -0.502 1.00 0.27 C ATOM 266 OG1 THR A 18 -6.336 6.926 -0.436 1.00 0.34 O ATOM 267 CG2 THR A 18 -4.503 6.014 -1.717 1.00 0.31 C ATOM 0 H THR A 18 -7.576 5.417 0.677 1.00 0.18 H new ATOM 0 HA THR A 18 -6.354 4.271 -1.608 1.00 0.20 H new ATOM 0 HB THR A 18 -4.777 5.847 0.392 1.00 0.27 H new ATOM 0 HG1 THR A 18 -5.850 7.776 -0.397 1.00 0.34 H new ATOM 0 HG21 THR A 18 -3.982 6.969 -1.653 1.00 0.31 H new ATOM 0 HG22 THR A 18 -3.774 5.204 -1.748 1.00 0.31 H new ATOM 0 HG23 THR A 18 -5.109 5.991 -2.623 1.00 0.31 H new ATOM 275 N TYR A 19 -5.594 2.165 -0.304 1.00 0.12 N ATOM 276 CA TYR A 19 -4.896 1.017 0.248 1.00 0.14 C ATOM 277 C TYR A 19 -3.568 0.766 -0.460 1.00 0.09 C ATOM 278 O TYR A 19 -3.446 0.945 -1.674 1.00 0.13 O ATOM 279 CB TYR A 19 -5.794 -0.228 0.179 1.00 0.22 C ATOM 280 CG TYR A 19 -5.614 -1.073 -1.067 1.00 0.26 C ATOM 281 CD1 TYR A 19 -6.280 -0.758 -2.246 1.00 0.33 C ATOM 282 CD2 TYR A 19 -4.796 -2.196 -1.057 1.00 0.33 C ATOM 283 CE1 TYR A 19 -6.120 -1.528 -3.382 1.00 0.43 C ATOM 284 CE2 TYR A 19 -4.632 -2.971 -2.190 1.00 0.42 C ATOM 285 CZ TYR A 19 -5.298 -2.633 -3.349 1.00 0.46 C ATOM 286 OH TYR A 19 -5.139 -3.403 -4.479 1.00 0.57 O ATOM 0 H TYR A 19 -6.323 1.930 -0.978 1.00 0.12 H new ATOM 0 HA TYR A 19 -4.668 1.233 1.292 1.00 0.14 H new ATOM 0 HB2 TYR A 19 -5.598 -0.849 1.053 1.00 0.22 H new ATOM 0 HB3 TYR A 19 -6.835 0.088 0.239 1.00 0.22 H new ATOM 0 HD1 TYR A 19 -6.933 0.102 -2.274 1.00 0.33 H new ATOM 0 HD2 TYR A 19 -4.279 -2.468 -0.148 1.00 0.33 H new ATOM 0 HE1 TYR A 19 -6.638 -1.265 -4.293 1.00 0.43 H new ATOM 0 HE2 TYR A 19 -3.986 -3.836 -2.167 1.00 0.42 H new ATOM 0 HH TYR A 19 -4.526 -4.143 -4.287 1.00 0.57 H new ATOM 296 N TYR A 20 -2.580 0.354 0.324 1.00 0.12 N ATOM 297 CA TYR A 20 -1.258 0.036 -0.191 1.00 0.13 C ATOM 298 C TYR A 20 -1.034 -1.472 -0.135 1.00 0.13 C ATOM 299 O TYR A 20 -1.433 -2.126 0.829 1.00 0.17 O ATOM 300 CB TYR A 20 -0.189 0.768 0.623 1.00 0.19 C ATOM 301 CG TYR A 20 -0.474 2.244 0.801 1.00 0.19 C ATOM 302 CD1 TYR A 20 -1.295 2.693 1.828 1.00 0.21 C ATOM 303 CD2 TYR A 20 0.076 3.186 -0.058 1.00 0.21 C ATOM 304 CE1 TYR A 20 -1.560 4.039 1.992 1.00 0.25 C ATOM 305 CE2 TYR A 20 -0.185 4.534 0.100 1.00 0.24 C ATOM 306 CZ TYR A 20 -0.994 4.956 1.132 1.00 0.26 C ATOM 307 OH TYR A 20 -1.262 6.297 1.288 1.00 0.32 O ATOM 0 H TYR A 20 -2.674 0.232 1.332 1.00 0.12 H new ATOM 0 HA TYR A 20 -1.186 0.363 -1.228 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -0.107 0.301 1.604 1.00 0.19 H new ATOM 0 HB3 TYR A 20 0.776 0.649 0.131 1.00 0.19 H new ATOM 0 HD1 TYR A 20 -1.733 1.978 2.509 1.00 0.21 H new ATOM 0 HD2 TYR A 20 0.718 2.860 -0.863 1.00 0.21 H new ATOM 0 HE1 TYR A 20 -2.207 4.371 2.790 1.00 0.25 H new ATOM 0 HE2 TYR A 20 0.243 5.253 -0.582 1.00 0.24 H new ATOM 0 HH TYR A 20 -0.452 6.760 1.589 1.00 0.32 H new ATOM 317 N TYR A 21 -0.436 -2.030 -1.183 1.00 0.11 N ATOM 318 CA TYR A 21 -0.234 -3.474 -1.250 1.00 0.11 C ATOM 319 C TYR A 21 1.234 -3.845 -1.450 1.00 0.09 C ATOM 320 O TYR A 21 1.967 -3.175 -2.179 1.00 0.13 O ATOM 321 CB TYR A 21 -1.078 -4.068 -2.381 1.00 0.16 C ATOM 322 CG TYR A 21 -0.969 -5.572 -2.502 1.00 0.15 C ATOM 323 CD1 TYR A 21 -1.506 -6.408 -1.531 1.00 0.23 C ATOM 324 CD2 TYR A 21 -0.331 -6.155 -3.590 1.00 0.23 C ATOM 325 CE1 TYR A 21 -1.407 -7.782 -1.639 1.00 0.26 C ATOM 326 CE2 TYR A 21 -0.229 -7.529 -3.705 1.00 0.23 C ATOM 327 CZ TYR A 21 -0.768 -8.338 -2.727 1.00 0.20 C ATOM 328 OH TYR A 21 -0.669 -9.706 -2.838 1.00 0.24 O ATOM 0 H TYR A 21 -0.086 -1.512 -1.989 1.00 0.11 H new ATOM 0 HA TYR A 21 -0.549 -3.890 -0.293 1.00 0.11 H new ATOM 0 HB2 TYR A 21 -2.123 -3.801 -2.220 1.00 0.16 H new ATOM 0 HB3 TYR A 21 -0.774 -3.614 -3.324 1.00 0.16 H new ATOM 0 HD1 TYR A 21 -2.009 -5.977 -0.678 1.00 0.23 H new ATOM 0 HD2 TYR A 21 0.092 -5.525 -4.358 1.00 0.23 H new ATOM 0 HE1 TYR A 21 -1.828 -8.418 -0.874 1.00 0.26 H new ATOM 0 HE2 TYR A 21 0.270 -7.967 -4.557 1.00 0.23 H new ATOM 0 HH TYR A 21 -0.191 -9.934 -3.663 1.00 0.24 H new ATOM 338 N ASN A 22 1.637 -4.940 -0.806 1.00 0.09 N ATOM 339 CA ASN A 22 2.994 -5.464 -0.918 1.00 0.11 C ATOM 340 C ASN A 22 2.978 -6.781 -1.687 1.00 0.08 C ATOM 341 O ASN A 22 2.349 -7.748 -1.254 1.00 0.11 O ATOM 342 CB ASN A 22 3.589 -5.678 0.477 1.00 0.19 C ATOM 343 CG ASN A 22 5.074 -5.986 0.450 1.00 0.31 C ATOM 344 OD1 ASN A 22 5.625 -6.371 -0.581 1.00 0.83 O ATOM 345 ND2 ASN A 22 5.731 -5.820 1.592 1.00 1.06 N ATOM 0 H ASN A 22 1.032 -5.487 -0.193 1.00 0.09 H new ATOM 0 HA ASN A 22 3.610 -4.745 -1.458 1.00 0.11 H new ATOM 0 HB2 ASN A 22 3.420 -4.785 1.078 1.00 0.19 H new ATOM 0 HB3 ASN A 22 3.063 -6.497 0.968 1.00 0.19 H new ATOM 0 HD21 ASN A 22 6.731 -6.014 1.638 1.00 1.06 H new ATOM 0 HD22 ASN A 22 5.235 -5.499 2.424 1.00 1.06 H new ATOM 352 N HIS A 23 3.649 -6.801 -2.840 1.00 0.12 N ATOM 353 CA HIS A 23 3.663 -7.982 -3.702 1.00 0.14 C ATOM 354 C HIS A 23 4.838 -8.908 -3.392 1.00 0.14 C ATOM 355 O HIS A 23 5.147 -9.806 -4.176 1.00 0.25 O ATOM 356 CB HIS A 23 3.717 -7.569 -5.177 1.00 0.19 C ATOM 357 CG HIS A 23 3.689 -6.089 -5.398 1.00 0.37 C ATOM 358 ND1 HIS A 23 2.683 -5.281 -4.918 1.00 0.26 N ATOM 359 CD2 HIS A 23 4.551 -5.272 -6.047 1.00 0.96 C ATOM 360 CE1 HIS A 23 2.924 -4.030 -5.260 1.00 0.40 C ATOM 361 NE2 HIS A 23 4.052 -3.997 -5.946 1.00 0.94 N ATOM 0 H HIS A 23 4.189 -6.013 -3.197 1.00 0.12 H new ATOM 0 HA HIS A 23 2.741 -8.529 -3.505 1.00 0.14 H new ATOM 0 HB2 HIS A 23 4.624 -7.975 -5.624 1.00 0.19 H new ATOM 0 HB3 HIS A 23 2.874 -8.020 -5.701 1.00 0.19 H new ATOM 0 HD1 HIS A 23 1.877 -5.600 -4.381 1.00 0.26 H new ATOM 0 HD2 HIS A 23 5.460 -5.567 -6.550 1.00 0.96 H new ATOM 0 HE1 HIS A 23 2.305 -3.178 -5.020 1.00 0.40 H new ATOM 370 N ASN A 24 5.491 -8.689 -2.256 1.00 0.15 N ATOM 371 CA ASN A 24 6.622 -9.523 -1.860 1.00 0.19 C ATOM 372 C ASN A 24 6.252 -10.398 -0.675 1.00 0.19 C ATOM 373 O ASN A 24 6.789 -11.493 -0.503 1.00 0.21 O ATOM 374 CB ASN A 24 7.831 -8.656 -1.507 1.00 0.25 C ATOM 375 CG ASN A 24 8.209 -7.699 -2.620 1.00 0.28 C ATOM 376 OD1 ASN A 24 8.728 -6.536 -2.247 1.00 0.30 O flip ATOM 377 ND2 ASN A 24 8.040 -8.004 -3.800 1.00 0.34 N flip ATOM 0 H ASN A 24 5.259 -7.946 -1.596 1.00 0.15 H new ATOM 0 HA ASN A 24 6.881 -10.164 -2.703 1.00 0.19 H new ATOM 0 HB2 ASN A 24 7.614 -8.088 -0.603 1.00 0.25 H new ATOM 0 HB3 ASN A 24 8.681 -9.300 -1.282 1.00 0.25 H new ATOM 0 HD21 ASN A 24 7.637 -8.910 -4.040 1.00 0.34 H new ATOM 0 HD22 ASN A 24 8.303 -7.351 -4.538 1.00 0.34 H new ATOM 384 N THR A 25 5.332 -9.905 0.142 1.00 0.17 N ATOM 385 CA THR A 25 4.875 -10.638 1.311 1.00 0.21 C ATOM 386 C THR A 25 3.356 -10.601 1.394 1.00 0.17 C ATOM 387 O THR A 25 2.772 -10.891 2.440 1.00 0.20 O ATOM 388 CB THR A 25 5.474 -10.060 2.608 1.00 0.26 C ATOM 389 OG1 THR A 25 4.831 -8.823 2.937 1.00 0.24 O ATOM 390 CG2 THR A 25 6.970 -9.834 2.456 1.00 0.33 C ATOM 0 H THR A 25 4.887 -8.996 0.015 1.00 0.17 H new ATOM 0 HA THR A 25 5.212 -11.669 1.206 1.00 0.21 H new ATOM 0 HB THR A 25 5.309 -10.779 3.411 1.00 0.26 H new ATOM 0 HG1 THR A 25 3.965 -9.006 3.359 1.00 0.24 H new ATOM 0 HG21 THR A 25 7.372 -9.426 3.383 1.00 0.33 H new ATOM 0 HG22 THR A 25 7.460 -10.782 2.234 1.00 0.33 H new ATOM 0 HG23 THR A 25 7.151 -9.132 1.642 1.00 0.33 H new ATOM 398 N LYS A 26 2.725 -10.237 0.278 1.00 0.13 N ATOM 399 CA LYS A 26 1.272 -10.163 0.199 1.00 0.12 C ATOM 400 C LYS A 26 0.701 -9.391 1.384 1.00 0.11 C ATOM 401 O LYS A 26 0.096 -9.972 2.285 1.00 0.15 O ATOM 402 CB LYS A 26 0.683 -11.574 0.139 1.00 0.17 C ATOM 403 CG LYS A 26 1.568 -12.563 -0.608 1.00 0.21 C ATOM 404 CD LYS A 26 1.683 -12.209 -2.082 1.00 0.46 C ATOM 405 CE LYS A 26 0.729 -13.034 -2.926 1.00 0.65 C ATOM 406 NZ LYS A 26 1.445 -14.056 -3.739 1.00 1.29 N ATOM 0 H LYS A 26 3.204 -9.988 -0.587 1.00 0.13 H new ATOM 0 HA LYS A 26 0.999 -9.627 -0.710 1.00 0.12 H new ATOM 0 HB2 LYS A 26 0.521 -11.936 1.154 1.00 0.17 H new ATOM 0 HB3 LYS A 26 -0.293 -11.533 -0.344 1.00 0.17 H new ATOM 0 HG2 LYS A 26 2.561 -12.576 -0.158 1.00 0.21 H new ATOM 0 HG3 LYS A 26 1.159 -13.568 -0.505 1.00 0.21 H new ATOM 0 HD2 LYS A 26 1.470 -11.149 -2.221 1.00 0.46 H new ATOM 0 HD3 LYS A 26 2.706 -12.375 -2.419 1.00 0.46 H new ATOM 0 HE2 LYS A 26 0.006 -13.528 -2.277 1.00 0.65 H new ATOM 0 HE3 LYS A 26 0.166 -12.374 -3.587 1.00 0.65 H new ATOM 0 HZ1 LYS A 26 0.757 -14.597 -4.300 1.00 1.29 H new ATOM 0 HZ2 LYS A 26 2.117 -13.584 -4.377 1.00 1.29 H new ATOM 0 HZ3 LYS A 26 1.962 -14.702 -3.108 1.00 1.29 H new ATOM 420 N THR A 27 0.920 -8.079 1.385 1.00 0.08 N ATOM 421 CA THR A 27 0.450 -7.229 2.476 1.00 0.10 C ATOM 422 C THR A 27 -0.558 -6.191 1.987 1.00 0.11 C ATOM 423 O THR A 27 -0.201 -5.252 1.277 1.00 0.14 O ATOM 424 CB THR A 27 1.618 -6.505 3.169 1.00 0.13 C ATOM 425 OG1 THR A 27 2.690 -7.422 3.413 1.00 0.20 O ATOM 426 CG2 THR A 27 1.166 -5.887 4.483 1.00 0.12 C ATOM 0 H THR A 27 1.418 -7.582 0.646 1.00 0.08 H new ATOM 0 HA THR A 27 -0.039 -7.889 3.193 1.00 0.10 H new ATOM 0 HB THR A 27 1.965 -5.710 2.509 1.00 0.13 H new ATOM 0 HG1 THR A 27 3.431 -7.229 2.801 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.008 -5.381 4.955 1.00 0.12 H new ATOM 0 HG22 THR A 27 0.370 -5.167 4.292 1.00 0.12 H new ATOM 0 HG23 THR A 27 0.796 -6.670 5.145 1.00 0.12 H new ATOM 434 N SER A 28 -1.813 -6.356 2.393 1.00 0.10 N ATOM 435 CA SER A 28 -2.871 -5.427 2.007 1.00 0.13 C ATOM 436 C SER A 28 -3.298 -4.567 3.192 1.00 0.12 C ATOM 437 O SER A 28 -3.909 -5.058 4.143 1.00 0.19 O ATOM 438 CB SER A 28 -4.075 -6.191 1.453 1.00 0.16 C ATOM 439 OG SER A 28 -4.450 -7.250 2.316 1.00 1.05 O ATOM 0 H SER A 28 -2.123 -7.124 2.989 1.00 0.10 H new ATOM 0 HA SER A 28 -2.479 -4.772 1.229 1.00 0.13 H new ATOM 0 HB2 SER A 28 -4.915 -5.508 1.325 1.00 0.16 H new ATOM 0 HB3 SER A 28 -3.834 -6.589 0.467 1.00 0.16 H new ATOM 0 HG SER A 28 -4.447 -6.933 3.243 1.00 1.05 H new ATOM 445 N THR A 29 -2.968 -3.281 3.129 1.00 0.13 N ATOM 446 CA THR A 29 -3.307 -2.342 4.193 1.00 0.15 C ATOM 447 C THR A 29 -3.805 -1.024 3.609 1.00 0.17 C ATOM 448 O THR A 29 -3.845 -0.860 2.392 1.00 0.34 O ATOM 449 CB THR A 29 -2.087 -2.070 5.100 1.00 0.20 C ATOM 450 OG1 THR A 29 -2.520 -1.526 6.354 1.00 0.27 O ATOM 451 CG2 THR A 29 -1.106 -1.113 4.435 1.00 0.26 C ATOM 0 H THR A 29 -2.463 -2.863 2.347 1.00 0.13 H new ATOM 0 HA THR A 29 -4.099 -2.794 4.790 1.00 0.15 H new ATOM 0 HB THR A 29 -1.576 -3.018 5.270 1.00 0.20 H new ATOM 0 HG1 THR A 29 -1.741 -1.358 6.924 1.00 0.27 H new ATOM 0 HG21 THR A 29 -0.258 -0.942 5.099 1.00 0.26 H new ATOM 0 HG22 THR A 29 -0.753 -1.546 3.499 1.00 0.26 H new ATOM 0 HG23 THR A 29 -1.604 -0.165 4.231 1.00 0.26 H new ATOM 459 N TRP A 30 -4.183 -0.087 4.476 1.00 0.14 N ATOM 460 CA TRP A 30 -4.635 1.228 4.024 1.00 0.14 C ATOM 461 C TRP A 30 -3.691 2.317 4.525 1.00 0.14 C ATOM 462 O TRP A 30 -3.786 3.472 4.111 1.00 0.19 O ATOM 463 CB TRP A 30 -6.069 1.527 4.486 1.00 0.16 C ATOM 464 CG TRP A 30 -6.729 0.408 5.234 1.00 0.18 C ATOM 465 CD1 TRP A 30 -7.087 0.411 6.549 1.00 0.30 C ATOM 466 CD2 TRP A 30 -7.146 -0.857 4.706 1.00 0.23 C ATOM 467 NE1 TRP A 30 -7.684 -0.781 6.879 1.00 0.40 N ATOM 468 CE2 TRP A 30 -7.730 -1.578 5.764 1.00 0.36 C ATOM 469 CE3 TRP A 30 -7.068 -1.455 3.447 1.00 0.25 C ATOM 470 CZ2 TRP A 30 -8.237 -2.865 5.599 1.00 0.47 C ATOM 471 CZ3 TRP A 30 -7.570 -2.734 3.284 1.00 0.37 C ATOM 472 CH2 TRP A 30 -8.149 -3.426 4.355 1.00 0.46 C ATOM 0 H TRP A 30 -4.186 -0.212 5.488 1.00 0.14 H new ATOM 0 HA TRP A 30 -4.628 1.218 2.934 1.00 0.14 H new ATOM 0 HB2 TRP A 30 -6.055 2.413 5.121 1.00 0.16 H new ATOM 0 HB3 TRP A 30 -6.675 1.770 3.613 1.00 0.16 H new ATOM 0 HD1 TRP A 30 -6.925 1.232 7.232 1.00 0.30 H new ATOM 0 HE1 TRP A 30 -8.036 -1.032 7.803 1.00 0.40 H new ATOM 0 HE3 TRP A 30 -6.624 -0.929 2.615 1.00 0.25 H new ATOM 0 HZ2 TRP A 30 -8.683 -3.400 6.424 1.00 0.47 H new ATOM 0 HZ3 TRP A 30 -7.514 -3.207 2.314 1.00 0.37 H new ATOM 0 HH2 TRP A 30 -8.534 -4.422 4.195 1.00 0.46 H new ATOM 483 N THR A 31 -2.775 1.935 5.413 1.00 0.14 N ATOM 484 CA THR A 31 -1.798 2.872 5.960 1.00 0.19 C ATOM 485 C THR A 31 -0.547 2.919 5.093 1.00 0.15 C ATOM 486 O THR A 31 -0.155 1.917 4.494 1.00 0.15 O ATOM 487 CB THR A 31 -1.392 2.499 7.398 1.00 0.28 C ATOM 488 OG1 THR A 31 -2.531 2.015 8.121 1.00 0.32 O ATOM 489 CG2 THR A 31 -0.794 3.697 8.123 1.00 0.36 C ATOM 0 H THR A 31 -2.690 0.983 5.769 1.00 0.14 H new ATOM 0 HA THR A 31 -2.276 3.852 5.972 1.00 0.19 H new ATOM 0 HB THR A 31 -0.637 1.715 7.345 1.00 0.28 H new ATOM 0 HG1 THR A 31 -2.263 1.779 9.034 1.00 0.32 H new ATOM 0 HG21 THR A 31 -0.516 3.407 9.136 1.00 0.36 H new ATOM 0 HG22 THR A 31 0.091 4.041 7.588 1.00 0.36 H new ATOM 0 HG23 THR A 31 -1.529 4.501 8.165 1.00 0.36 H new ATOM 497 N ASP A 32 0.075 4.090 5.035 1.00 0.19 N ATOM 498 CA ASP A 32 1.277 4.283 4.232 1.00 0.19 C ATOM 499 C ASP A 32 2.374 3.295 4.632 1.00 0.15 C ATOM 500 O ASP A 32 2.741 3.206 5.804 1.00 0.23 O ATOM 501 CB ASP A 32 1.790 5.717 4.383 1.00 0.25 C ATOM 502 CG ASP A 32 2.412 6.246 3.107 1.00 1.42 C ATOM 503 OD1 ASP A 32 1.680 6.387 2.104 1.00 2.13 O ATOM 504 OD2 ASP A 32 3.631 6.517 3.108 1.00 2.10 O ATOM 0 H ASP A 32 -0.234 4.923 5.536 1.00 0.19 H new ATOM 0 HA ASP A 32 1.016 4.101 3.189 1.00 0.19 H new ATOM 0 HB2 ASP A 32 0.965 6.366 4.678 1.00 0.25 H new ATOM 0 HB3 ASP A 32 2.527 5.754 5.185 1.00 0.25 H new ATOM 509 N PRO A 33 2.919 2.537 3.658 1.00 0.13 N ATOM 510 CA PRO A 33 3.978 1.557 3.920 1.00 0.16 C ATOM 511 C PRO A 33 5.237 2.209 4.473 1.00 0.15 C ATOM 512 O PRO A 33 5.997 1.588 5.217 1.00 0.24 O ATOM 513 CB PRO A 33 4.248 0.926 2.549 1.00 0.25 C ATOM 514 CG PRO A 33 3.687 1.879 1.553 1.00 0.27 C ATOM 515 CD PRO A 33 2.546 2.576 2.234 1.00 0.23 C ATOM 0 HA PRO A 33 3.679 0.829 4.674 1.00 0.16 H new ATOM 0 HB2 PRO A 33 5.316 0.776 2.390 1.00 0.25 H new ATOM 0 HB3 PRO A 33 3.773 -0.052 2.467 1.00 0.25 H new ATOM 0 HG2 PRO A 33 4.443 2.595 1.231 1.00 0.27 H new ATOM 0 HG3 PRO A 33 3.345 1.353 0.661 1.00 0.27 H new ATOM 0 HD2 PRO A 33 2.431 3.600 1.877 1.00 0.23 H new ATOM 0 HD3 PRO A 33 1.599 2.067 2.053 1.00 0.23 H new ATOM 523 N ARG A 34 5.436 3.469 4.121 1.00 0.22 N ATOM 524 CA ARG A 34 6.583 4.226 4.604 1.00 0.29 C ATOM 525 C ARG A 34 6.342 4.701 6.031 1.00 0.33 C ATOM 526 O ARG A 34 7.282 4.961 6.781 1.00 0.44 O ATOM 527 CB ARG A 34 6.847 5.426 3.694 1.00 0.36 C ATOM 528 CG ARG A 34 7.216 5.042 2.273 1.00 0.64 C ATOM 529 CD ARG A 34 8.549 5.645 1.862 1.00 0.87 C ATOM 530 NE ARG A 34 8.433 7.070 1.564 1.00 1.71 N ATOM 531 CZ ARG A 34 9.178 8.009 2.142 1.00 2.41 C ATOM 532 NH1 ARG A 34 10.091 7.677 3.044 1.00 2.67 N ATOM 533 NH2 ARG A 34 9.009 9.283 1.815 1.00 3.34 N ATOM 0 H ARG A 34 4.817 3.992 3.501 1.00 0.22 H new ATOM 0 HA ARG A 34 7.456 3.574 4.593 1.00 0.29 H new ATOM 0 HB2 ARG A 34 5.958 6.057 3.672 1.00 0.36 H new ATOM 0 HB3 ARG A 34 7.652 6.024 4.120 1.00 0.36 H new ATOM 0 HG2 ARG A 34 7.265 3.956 2.189 1.00 0.64 H new ATOM 0 HG3 ARG A 34 6.437 5.379 1.590 1.00 0.64 H new ATOM 0 HD2 ARG A 34 9.275 5.499 2.662 1.00 0.87 H new ATOM 0 HD3 ARG A 34 8.930 5.121 0.986 1.00 0.87 H new ATOM 0 HE ARG A 34 7.741 7.362 0.873 1.00 1.71 H new ATOM 0 HH11 ARG A 34 10.225 6.698 3.298 1.00 2.67 H new ATOM 0 HH12 ARG A 34 10.660 8.400 3.484 1.00 2.67 H new ATOM 0 HH21 ARG A 34 8.308 9.543 1.121 1.00 3.34 H new ATOM 0 HH22 ARG A 34 9.580 10.003 2.258 1.00 3.34 H new ATOM 547 N MET A 35 5.067 4.798 6.399 1.00 0.39 N ATOM 548 CA MET A 35 4.680 5.247 7.731 1.00 0.62 C ATOM 549 C MET A 35 4.956 4.175 8.782 1.00 0.89 C ATOM 550 O MET A 35 5.693 3.221 8.531 1.00 1.70 O ATOM 551 CB MET A 35 3.210 5.625 7.738 1.00 1.67 C ATOM 552 CG MET A 35 2.978 7.079 7.386 1.00 2.51 C ATOM 553 SD MET A 35 4.258 7.768 6.316 1.00 3.65 S ATOM 554 CE MET A 35 3.560 9.374 5.943 1.00 4.50 C ATOM 0 H MET A 35 4.282 4.570 5.789 1.00 0.39 H new ATOM 0 HA MET A 35 5.280 6.121 7.984 1.00 0.62 H new ATOM 0 HB2 MET A 35 2.674 4.994 7.029 1.00 1.67 H new ATOM 0 HB3 MET A 35 2.792 5.423 8.724 1.00 1.67 H new ATOM 0 HG2 MET A 35 2.011 7.176 6.893 1.00 2.51 H new ATOM 0 HG3 MET A 35 2.928 7.664 8.304 1.00 2.51 H new ATOM 0 HE1 MET A 35 4.238 9.922 5.288 1.00 4.50 H new ATOM 0 HE2 MET A 35 2.599 9.246 5.445 1.00 4.50 H new ATOM 0 HE3 MET A 35 3.418 9.933 6.868 1.00 4.50 H new ATOM 564 N SER A 36 4.360 4.340 9.959 1.00 1.56 N ATOM 565 CA SER A 36 4.538 3.386 11.048 1.00 2.44 C ATOM 566 C SER A 36 3.595 2.198 10.890 1.00 2.75 C ATOM 567 O SER A 36 2.405 2.294 11.191 1.00 3.14 O ATOM 568 CB SER A 36 4.297 4.068 12.396 1.00 3.29 C ATOM 569 OG SER A 36 3.087 4.807 12.385 1.00 4.00 O ATOM 0 H SER A 36 3.749 5.126 10.183 1.00 1.56 H new ATOM 0 HA SER A 36 5.564 3.019 11.013 1.00 2.44 H new ATOM 0 HB2 SER A 36 4.261 3.317 13.186 1.00 3.29 H new ATOM 0 HB3 SER A 36 5.130 4.732 12.625 1.00 3.29 H new ATOM 0 HG SER A 36 2.373 4.260 11.996 1.00 4.00 H new ATOM 575 N SER A 37 4.136 1.080 10.416 1.00 3.21 N ATOM 576 CA SER A 37 3.343 -0.127 10.216 1.00 4.00 C ATOM 577 C SER A 37 4.236 -1.362 10.162 1.00 4.48 C ATOM 578 O SER A 37 5.083 -1.440 9.248 1.00 4.82 O ATOM 579 CB SER A 37 2.527 -0.019 8.927 1.00 4.75 C ATOM 580 OG SER A 37 1.142 -0.155 9.187 1.00 5.63 O ATOM 581 OXT SER A 37 4.082 -2.241 11.036 1.00 4.90 O ATOM 0 H SER A 37 5.120 0.985 10.164 1.00 3.21 H new ATOM 0 HA SER A 37 2.663 -0.228 11.062 1.00 4.00 H new ATOM 0 HB2 SER A 37 2.718 0.943 8.452 1.00 4.75 H new ATOM 0 HB3 SER A 37 2.846 -0.790 8.226 1.00 4.75 H new ATOM 0 HG SER A 37 0.643 -0.080 8.347 1.00 5.63 H new TER 587 SER A 37