USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 516 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -123:sc= 0.222 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 163:sc= 0.248 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -174:sc= -5.97! (180deg=-6.06!) USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0439 (180deg=-0.255) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= -0.0218 (180deg=-0.253) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 29 THR OG1 : rot 78:sc= 1.31 USER MOD Single : A 31 ASN : amide:sc= 0.707 K(o=0.71,f=0) USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.278 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc=-0.00495 (180deg=-0.143) USER MOD Single : A 50 LYS NZ :NH3+ -166:sc= 0.126 (180deg=0.088) USER MOD Single : A 52 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 58 HIS : no HD1:sc= -0.173 X(o=-0.17,f=0.035) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.217 F(o=-0.75,f=-0.22) USER MOD Single : A 61 HIS : no HD1:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 HIS :FLIP no HD1:sc= -0.462 F(o=-2.6!,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.688 -12.948 -2.895 1.00 15.34 N ATOM 2 CA MET A 1 5.186 -14.115 -2.133 1.00 22.53 C ATOM 3 C MET A 1 5.912 -13.639 -0.881 1.00 14.11 C ATOM 4 O MET A 1 5.355 -13.668 0.217 1.00 44.22 O ATOM 5 CB MET A 1 6.120 -14.963 -2.999 1.00 3.11 C ATOM 6 CG MET A 1 6.559 -16.258 -2.333 1.00 32.01 C ATOM 7 SD MET A 1 7.624 -17.250 -3.392 1.00 22.42 S ATOM 8 CE MET A 1 7.818 -18.705 -2.372 1.00 20.20 C ATOM 0 H1 MET A 1 3.659 -13.029 -3.021 1.00 15.34 H new ATOM 0 H2 MET A 1 4.905 -12.075 -2.374 1.00 15.34 H new ATOM 0 H3 MET A 1 5.150 -12.919 -3.826 1.00 15.34 H new ATOM 0 HA MET A 1 4.337 -14.733 -1.840 1.00 22.53 H new ATOM 0 HB2 MET A 1 5.618 -15.199 -3.937 1.00 3.11 H new ATOM 0 HB3 MET A 1 7.003 -14.375 -3.249 1.00 3.11 H new ATOM 0 HG2 MET A 1 7.086 -16.026 -1.407 1.00 32.01 H new ATOM 0 HG3 MET A 1 5.678 -16.840 -2.061 1.00 32.01 H new ATOM 0 HE1 MET A 1 8.455 -19.426 -2.884 1.00 20.20 H new ATOM 0 HE2 MET A 1 8.276 -18.426 -1.423 1.00 20.20 H new ATOM 0 HE3 MET A 1 6.841 -19.152 -2.186 1.00 20.20 H new ATOM 20 N GLY A 2 7.153 -13.191 -1.050 1.00 44.31 N ATOM 21 CA GLY A 2 7.869 -12.576 0.049 1.00 32.00 C ATOM 22 C GLY A 2 7.387 -11.162 0.270 1.00 43.23 C ATOM 23 O GLY A 2 7.339 -10.675 1.396 1.00 1.03 O ATOM 0 H GLY A 2 7.672 -13.244 -1.926 1.00 44.31 H new ATOM 0 HA2 GLY A 2 7.725 -13.161 0.957 1.00 32.00 H new ATOM 0 HA3 GLY A 2 8.938 -12.573 -0.162 1.00 32.00 H new ATOM 27 N GLU A 3 7.025 -10.510 -0.821 1.00 74.03 N ATOM 28 CA GLU A 3 6.424 -9.191 -0.774 1.00 64.31 C ATOM 29 C GLU A 3 4.997 -9.291 -1.289 1.00 3.13 C ATOM 30 O GLU A 3 4.746 -9.938 -2.312 1.00 23.30 O ATOM 31 CB GLU A 3 7.242 -8.210 -1.613 1.00 12.24 C ATOM 32 CG GLU A 3 8.661 -8.020 -1.099 1.00 34.13 C ATOM 33 CD GLU A 3 9.538 -7.256 -2.066 1.00 51.33 C ATOM 34 OE1 GLU A 3 9.561 -6.012 -2.007 1.00 12.04 O ATOM 35 OE2 GLU A 3 10.225 -7.901 -2.885 1.00 20.01 O ATOM 0 H GLU A 3 7.140 -10.881 -1.764 1.00 74.03 H new ATOM 0 HA GLU A 3 6.412 -8.820 0.251 1.00 64.31 H new ATOM 0 HB2 GLU A 3 7.280 -8.566 -2.642 1.00 12.24 H new ATOM 0 HB3 GLU A 3 6.736 -7.245 -1.628 1.00 12.24 H new ATOM 0 HG2 GLU A 3 8.630 -7.490 -0.147 1.00 34.13 H new ATOM 0 HG3 GLU A 3 9.106 -8.996 -0.905 1.00 34.13 H new ATOM 42 N LEU A 4 4.070 -8.686 -0.568 1.00 65.33 N ATOM 43 CA LEU A 4 2.653 -8.805 -0.885 1.00 13.21 C ATOM 44 C LEU A 4 2.336 -8.230 -2.259 1.00 73.40 C ATOM 45 O LEU A 4 2.982 -7.290 -2.724 1.00 5.14 O ATOM 46 CB LEU A 4 1.809 -8.110 0.180 1.00 34.12 C ATOM 47 CG LEU A 4 2.013 -8.618 1.610 1.00 30.32 C ATOM 48 CD1 LEU A 4 1.115 -7.863 2.571 1.00 74.41 C ATOM 49 CD2 LEU A 4 1.748 -10.113 1.693 1.00 23.41 C ATOM 0 H LEU A 4 4.272 -8.104 0.245 1.00 65.33 H new ATOM 0 HA LEU A 4 2.407 -9.867 -0.900 1.00 13.21 H new ATOM 0 HB2 LEU A 4 2.030 -7.043 0.156 1.00 34.12 H new ATOM 0 HB3 LEU A 4 0.757 -8.224 -0.082 1.00 34.12 H new ATOM 0 HG LEU A 4 3.051 -8.441 1.893 1.00 30.32 H new ATOM 0 HD11 LEU A 4 1.271 -8.235 3.584 1.00 74.41 H new ATOM 0 HD12 LEU A 4 1.354 -6.800 2.534 1.00 74.41 H new ATOM 0 HD13 LEU A 4 0.073 -8.010 2.287 1.00 74.41 H new ATOM 0 HD21 LEU A 4 1.899 -10.453 2.718 1.00 23.41 H new ATOM 0 HD22 LEU A 4 0.721 -10.318 1.390 1.00 23.41 H new ATOM 0 HD23 LEU A 4 2.434 -10.641 1.031 1.00 23.41 H new ATOM 61 N SER A 5 1.333 -8.804 -2.899 1.00 0.21 N ATOM 62 CA SER A 5 0.944 -8.391 -4.230 1.00 71.02 C ATOM 63 C SER A 5 0.126 -7.105 -4.190 1.00 44.31 C ATOM 64 O SER A 5 -0.987 -7.078 -3.663 1.00 23.45 O ATOM 65 CB SER A 5 0.141 -9.505 -4.895 1.00 12.54 C ATOM 66 OG SER A 5 0.886 -10.714 -4.938 1.00 40.44 O ATOM 0 H SER A 5 0.771 -9.563 -2.513 1.00 0.21 H new ATOM 0 HA SER A 5 1.846 -8.195 -4.810 1.00 71.02 H new ATOM 0 HB2 SER A 5 -0.788 -9.665 -4.347 1.00 12.54 H new ATOM 0 HB3 SER A 5 -0.133 -9.206 -5.907 1.00 12.54 H new ATOM 0 HG SER A 5 0.350 -11.413 -5.367 1.00 40.44 H new ATOM 72 N TRP A 6 0.697 -6.038 -4.723 1.00 5.13 N ATOM 73 CA TRP A 6 -0.017 -4.780 -4.875 1.00 15.23 C ATOM 74 C TRP A 6 -0.823 -4.799 -6.166 1.00 42.23 C ATOM 75 O TRP A 6 -0.353 -5.310 -7.183 1.00 64.10 O ATOM 76 CB TRP A 6 0.965 -3.605 -4.892 1.00 24.22 C ATOM 77 CG TRP A 6 1.528 -3.261 -3.546 1.00 62.21 C ATOM 78 CD1 TRP A 6 2.222 -4.081 -2.703 1.00 34.21 C ATOM 79 CD2 TRP A 6 1.452 -1.989 -2.894 1.00 31.31 C ATOM 80 NE1 TRP A 6 2.572 -3.396 -1.563 1.00 62.02 N ATOM 81 CE2 TRP A 6 2.112 -2.112 -1.659 1.00 20.22 C ATOM 82 CE3 TRP A 6 0.888 -0.759 -3.238 1.00 53.12 C ATOM 83 CZ2 TRP A 6 2.219 -1.054 -0.767 1.00 45.04 C ATOM 84 CZ3 TRP A 6 0.997 0.292 -2.351 1.00 22.12 C ATOM 85 CH2 TRP A 6 1.661 0.139 -1.129 1.00 63.02 C ATOM 0 H TRP A 6 1.660 -6.018 -5.060 1.00 5.13 H new ATOM 0 HA TRP A 6 -0.693 -4.656 -4.029 1.00 15.23 H new ATOM 0 HB2 TRP A 6 1.786 -3.841 -5.568 1.00 24.22 H new ATOM 0 HB3 TRP A 6 0.460 -2.729 -5.298 1.00 24.22 H new ATOM 0 HD1 TRP A 6 2.461 -5.115 -2.902 1.00 34.21 H new ATOM 0 HE1 TRP A 6 3.090 -3.783 -0.774 1.00 62.02 H new ATOM 0 HE3 TRP A 6 0.376 -0.633 -4.181 1.00 53.12 H new ATOM 0 HZ2 TRP A 6 2.726 -1.170 0.180 1.00 45.04 H new ATOM 0 HZ3 TRP A 6 0.563 1.248 -2.604 1.00 22.12 H new ATOM 0 HH2 TRP A 6 1.734 0.982 -0.458 1.00 63.02 H new ATOM 96 N THR A 7 -2.035 -4.267 -6.124 1.00 71.14 N ATOM 97 CA THR A 7 -2.870 -4.220 -7.312 1.00 65.32 C ATOM 98 C THR A 7 -2.745 -2.872 -8.009 1.00 54.24 C ATOM 99 O THR A 7 -2.165 -1.930 -7.458 1.00 51.41 O ATOM 100 CB THR A 7 -4.351 -4.489 -6.974 1.00 12.10 C ATOM 101 OG1 THR A 7 -4.847 -3.500 -6.059 1.00 35.32 O ATOM 102 CG2 THR A 7 -4.517 -5.870 -6.364 1.00 60.33 C ATOM 0 H THR A 7 -2.459 -3.865 -5.288 1.00 71.14 H new ATOM 0 HA THR A 7 -2.519 -5.005 -7.982 1.00 65.32 H new ATOM 0 HB THR A 7 -4.922 -4.437 -7.901 1.00 12.10 H new ATOM 0 HG1 THR A 7 -5.827 -3.509 -6.067 1.00 35.32 H new ATOM 0 HG21 THR A 7 -5.568 -6.041 -6.132 1.00 60.33 H new ATOM 0 HG22 THR A 7 -4.174 -6.624 -7.072 1.00 60.33 H new ATOM 0 HG23 THR A 7 -3.928 -5.937 -5.449 1.00 60.33 H new ATOM 110 N ALA A 8 -3.292 -2.781 -9.218 1.00 21.51 N ATOM 111 CA ALA A 8 -3.283 -1.535 -9.971 1.00 3.12 C ATOM 112 C ALA A 8 -4.038 -0.451 -9.213 1.00 70.22 C ATOM 113 O ALA A 8 -3.741 0.734 -9.346 1.00 30.23 O ATOM 114 CB ALA A 8 -3.889 -1.741 -11.353 1.00 71.03 C ATOM 0 H ALA A 8 -3.747 -3.558 -9.696 1.00 21.51 H new ATOM 0 HA ALA A 8 -2.249 -1.214 -10.095 1.00 3.12 H new ATOM 0 HB1 ALA A 8 -3.874 -0.799 -11.901 1.00 71.03 H new ATOM 0 HB2 ALA A 8 -3.309 -2.487 -11.897 1.00 71.03 H new ATOM 0 HB3 ALA A 8 -4.918 -2.085 -11.251 1.00 71.03 H new ATOM 120 N GLU A 9 -5.012 -0.877 -8.413 1.00 42.33 N ATOM 121 CA GLU A 9 -5.756 0.026 -7.542 1.00 51.45 C ATOM 122 C GLU A 9 -4.804 0.744 -6.596 1.00 71.13 C ATOM 123 O GLU A 9 -4.779 1.975 -6.522 1.00 3.11 O ATOM 124 CB GLU A 9 -6.759 -0.760 -6.704 1.00 52.22 C ATOM 125 CG GLU A 9 -7.634 -1.713 -7.491 1.00 3.31 C ATOM 126 CD GLU A 9 -8.321 -2.709 -6.587 1.00 30.35 C ATOM 127 OE1 GLU A 9 -7.645 -3.656 -6.131 1.00 40.35 O ATOM 128 OE2 GLU A 9 -9.528 -2.547 -6.314 1.00 14.43 O ATOM 0 H GLU A 9 -5.306 -1.852 -8.351 1.00 42.33 H new ATOM 0 HA GLU A 9 -6.278 0.750 -8.168 1.00 51.45 H new ATOM 0 HB2 GLU A 9 -6.215 -1.328 -5.949 1.00 52.22 H new ATOM 0 HB3 GLU A 9 -7.399 -0.055 -6.173 1.00 52.22 H new ATOM 0 HG2 GLU A 9 -8.382 -1.147 -8.046 1.00 3.31 H new ATOM 0 HG3 GLU A 9 -7.027 -2.244 -8.225 1.00 3.31 H new ATOM 135 N ALA A 10 -4.014 -0.048 -5.884 1.00 4.21 N ATOM 136 CA ALA A 10 -3.102 0.470 -4.878 1.00 21.03 C ATOM 137 C ALA A 10 -2.026 1.342 -5.513 1.00 24.24 C ATOM 138 O ALA A 10 -1.730 2.430 -5.019 1.00 70.25 O ATOM 139 CB ALA A 10 -2.475 -0.673 -4.097 1.00 4.30 C ATOM 0 H ALA A 10 -3.988 -1.062 -5.988 1.00 4.21 H new ATOM 0 HA ALA A 10 -3.672 1.092 -4.188 1.00 21.03 H new ATOM 0 HB1 ALA A 10 -1.794 -0.271 -3.347 1.00 4.30 H new ATOM 0 HB2 ALA A 10 -3.258 -1.250 -3.604 1.00 4.30 H new ATOM 0 HB3 ALA A 10 -1.923 -1.320 -4.779 1.00 4.30 H new ATOM 145 N GLU A 11 -1.465 0.877 -6.623 1.00 34.14 N ATOM 146 CA GLU A 11 -0.417 1.618 -7.313 1.00 61.53 C ATOM 147 C GLU A 11 -0.950 2.915 -7.911 1.00 63.24 C ATOM 148 O GLU A 11 -0.226 3.903 -7.999 1.00 33.22 O ATOM 149 CB GLU A 11 0.239 0.768 -8.398 1.00 53.35 C ATOM 150 CG GLU A 11 1.074 -0.373 -7.847 1.00 62.21 C ATOM 151 CD GLU A 11 2.028 -0.936 -8.877 1.00 5.34 C ATOM 152 OE1 GLU A 11 2.981 -0.218 -9.258 1.00 41.34 O ATOM 153 OE2 GLU A 11 1.838 -2.087 -9.311 1.00 53.32 O ATOM 0 H GLU A 11 -1.718 -0.008 -7.063 1.00 34.14 H new ATOM 0 HA GLU A 11 0.338 1.872 -6.569 1.00 61.53 H new ATOM 0 HB2 GLU A 11 -0.535 0.361 -9.048 1.00 53.35 H new ATOM 0 HB3 GLU A 11 0.871 1.406 -9.016 1.00 53.35 H new ATOM 0 HG2 GLU A 11 1.640 -0.022 -6.984 1.00 62.21 H new ATOM 0 HG3 GLU A 11 0.414 -1.166 -7.494 1.00 62.21 H new ATOM 160 N LYS A 12 -2.213 2.913 -8.320 1.00 12.31 N ATOM 161 CA LYS A 12 -2.841 4.118 -8.853 1.00 62.31 C ATOM 162 C LYS A 12 -2.917 5.204 -7.781 1.00 31.54 C ATOM 163 O LYS A 12 -2.696 6.383 -8.059 1.00 30.03 O ATOM 164 CB LYS A 12 -4.239 3.799 -9.399 1.00 54.42 C ATOM 165 CG LYS A 12 -5.005 5.017 -9.898 1.00 12.31 C ATOM 166 CD LYS A 12 -6.264 4.615 -10.653 1.00 1.54 C ATOM 167 CE LYS A 12 -7.180 3.736 -9.814 1.00 32.31 C ATOM 168 NZ LYS A 12 -7.796 4.474 -8.679 1.00 65.12 N ATOM 0 H LYS A 12 -2.821 2.095 -8.294 1.00 12.31 H new ATOM 0 HA LYS A 12 -2.228 4.491 -9.674 1.00 62.31 H new ATOM 0 HB2 LYS A 12 -4.144 3.084 -10.216 1.00 54.42 H new ATOM 0 HB3 LYS A 12 -4.821 3.313 -8.616 1.00 54.42 H new ATOM 0 HG2 LYS A 12 -5.273 5.650 -9.053 1.00 12.31 H new ATOM 0 HG3 LYS A 12 -4.363 5.610 -10.549 1.00 12.31 H new ATOM 0 HD2 LYS A 12 -6.804 5.511 -10.960 1.00 1.54 H new ATOM 0 HD3 LYS A 12 -5.986 4.083 -11.563 1.00 1.54 H new ATOM 0 HE2 LYS A 12 -7.967 3.328 -10.448 1.00 32.31 H new ATOM 0 HE3 LYS A 12 -6.612 2.890 -9.427 1.00 32.31 H new ATOM 0 HZ1 LYS A 12 -8.410 3.831 -8.139 1.00 65.12 H new ATOM 0 HZ2 LYS A 12 -7.048 4.841 -8.057 1.00 65.12 H new ATOM 0 HZ3 LYS A 12 -8.361 5.266 -9.046 1.00 65.12 H new ATOM 182 N MET A 13 -3.212 4.795 -6.554 1.00 42.21 N ATOM 183 CA MET A 13 -3.278 5.721 -5.429 1.00 43.24 C ATOM 184 C MET A 13 -1.879 6.033 -4.906 1.00 14.30 C ATOM 185 O MET A 13 -1.640 7.092 -4.320 1.00 11.15 O ATOM 186 CB MET A 13 -4.139 5.144 -4.307 1.00 52.33 C ATOM 187 CG MET A 13 -5.598 4.959 -4.687 1.00 2.34 C ATOM 188 SD MET A 13 -6.603 4.375 -3.309 1.00 12.32 S ATOM 189 CE MET A 13 -5.824 2.802 -2.964 1.00 60.44 C ATOM 0 H MET A 13 -3.410 3.824 -6.311 1.00 42.21 H new ATOM 0 HA MET A 13 -3.734 6.647 -5.780 1.00 43.24 H new ATOM 0 HB2 MET A 13 -3.727 4.181 -4.004 1.00 52.33 H new ATOM 0 HB3 MET A 13 -4.080 5.803 -3.441 1.00 52.33 H new ATOM 0 HG2 MET A 13 -5.999 5.906 -5.049 1.00 2.34 H new ATOM 0 HG3 MET A 13 -5.668 4.248 -5.510 1.00 2.34 H new ATOM 0 HE1 MET A 13 -6.398 2.270 -2.205 1.00 60.44 H new ATOM 0 HE2 MET A 13 -5.788 2.206 -3.876 1.00 60.44 H new ATOM 0 HE3 MET A 13 -4.810 2.970 -2.600 1.00 60.44 H new ATOM 199 N LEU A 14 -0.962 5.097 -5.109 1.00 54.22 N ATOM 200 CA LEU A 14 0.424 5.265 -4.698 1.00 33.33 C ATOM 201 C LEU A 14 1.159 6.184 -5.672 1.00 23.21 C ATOM 202 O LEU A 14 2.181 6.782 -5.334 1.00 63.41 O ATOM 203 CB LEU A 14 1.113 3.896 -4.627 1.00 33.12 C ATOM 204 CG LEU A 14 2.548 3.901 -4.096 1.00 44.13 C ATOM 205 CD1 LEU A 14 2.591 4.414 -2.666 1.00 65.01 C ATOM 206 CD2 LEU A 14 3.145 2.505 -4.180 1.00 12.52 C ATOM 0 H LEU A 14 -1.157 4.204 -5.561 1.00 54.22 H new ATOM 0 HA LEU A 14 0.449 5.724 -3.710 1.00 33.33 H new ATOM 0 HB2 LEU A 14 0.514 3.241 -3.995 1.00 33.12 H new ATOM 0 HB3 LEU A 14 1.116 3.459 -5.626 1.00 33.12 H new ATOM 0 HG LEU A 14 3.143 4.572 -4.715 1.00 44.13 H new ATOM 0 HD11 LEU A 14 3.621 4.409 -2.308 1.00 65.01 H new ATOM 0 HD12 LEU A 14 2.200 5.431 -2.632 1.00 65.01 H new ATOM 0 HD13 LEU A 14 1.983 3.770 -2.030 1.00 65.01 H new ATOM 0 HD21 LEU A 14 4.166 2.522 -3.799 1.00 12.52 H new ATOM 0 HD22 LEU A 14 2.547 1.817 -3.583 1.00 12.52 H new ATOM 0 HD23 LEU A 14 3.151 2.174 -5.218 1.00 12.52 H new ATOM 218 N GLY A 15 0.616 6.295 -6.879 1.00 33.11 N ATOM 219 CA GLY A 15 1.197 7.154 -7.895 1.00 40.52 C ATOM 220 C GLY A 15 1.136 8.622 -7.523 1.00 42.24 C ATOM 221 O GLY A 15 1.889 9.436 -8.057 1.00 72.22 O ATOM 0 H GLY A 15 -0.225 5.800 -7.174 1.00 33.11 H new ATOM 0 HA2 GLY A 15 2.236 6.867 -8.057 1.00 40.52 H new ATOM 0 HA3 GLY A 15 0.673 7.000 -8.838 1.00 40.52 H new ATOM 225 N LYS A 16 0.241 8.963 -6.603 1.00 42.11 N ATOM 226 CA LYS A 16 0.140 10.330 -6.106 1.00 72.15 C ATOM 227 C LYS A 16 1.307 10.636 -5.178 1.00 32.42 C ATOM 228 O LYS A 16 1.653 11.795 -4.948 1.00 5.33 O ATOM 229 CB LYS A 16 -1.175 10.542 -5.354 1.00 75.41 C ATOM 230 CG LYS A 16 -2.414 10.438 -6.228 1.00 64.21 C ATOM 231 CD LYS A 16 -3.668 10.787 -5.440 1.00 32.01 C ATOM 232 CE LYS A 16 -4.923 10.708 -6.296 1.00 21.10 C ATOM 233 NZ LYS A 16 -4.859 11.604 -7.479 1.00 72.35 N ATOM 0 H LYS A 16 -0.425 8.312 -6.186 1.00 42.11 H new ATOM 0 HA LYS A 16 0.167 11.004 -6.963 1.00 72.15 H new ATOM 0 HB2 LYS A 16 -1.246 9.806 -4.553 1.00 75.41 H new ATOM 0 HB3 LYS A 16 -1.157 11.525 -4.883 1.00 75.41 H new ATOM 0 HG2 LYS A 16 -2.318 11.109 -7.082 1.00 64.21 H new ATOM 0 HG3 LYS A 16 -2.499 9.427 -6.625 1.00 64.21 H new ATOM 0 HD2 LYS A 16 -3.764 10.108 -4.593 1.00 32.01 H new ATOM 0 HD3 LYS A 16 -3.571 11.793 -5.032 1.00 32.01 H new ATOM 0 HE2 LYS A 16 -5.068 9.680 -6.629 1.00 21.10 H new ATOM 0 HE3 LYS A 16 -5.790 10.972 -5.690 1.00 21.10 H new ATOM 0 HZ1 LYS A 16 -5.804 11.685 -7.905 1.00 72.35 H new ATOM 0 HZ2 LYS A 16 -4.531 12.546 -7.184 1.00 72.35 H new ATOM 0 HZ3 LYS A 16 -4.197 11.210 -8.178 1.00 72.35 H new ATOM 247 N VAL A 17 1.912 9.582 -4.653 1.00 12.51 N ATOM 248 CA VAL A 17 3.017 9.713 -3.721 1.00 33.11 C ATOM 249 C VAL A 17 4.339 9.741 -4.484 1.00 64.41 C ATOM 250 O VAL A 17 4.602 8.859 -5.301 1.00 71.43 O ATOM 251 CB VAL A 17 3.018 8.543 -2.712 1.00 61.23 C ATOM 252 CG1 VAL A 17 4.165 8.669 -1.723 1.00 24.34 C ATOM 253 CG2 VAL A 17 1.686 8.467 -1.978 1.00 40.45 C ATOM 0 H VAL A 17 1.652 8.618 -4.860 1.00 12.51 H new ATOM 0 HA VAL A 17 2.898 10.646 -3.171 1.00 33.11 H new ATOM 0 HB VAL A 17 3.159 7.619 -3.273 1.00 61.23 H new ATOM 0 HG11 VAL A 17 4.138 7.831 -1.026 1.00 24.34 H new ATOM 0 HG12 VAL A 17 5.112 8.663 -2.262 1.00 24.34 H new ATOM 0 HG13 VAL A 17 4.068 9.603 -1.170 1.00 24.34 H new ATOM 0 HG21 VAL A 17 1.706 7.637 -1.272 1.00 40.45 H new ATOM 0 HG22 VAL A 17 1.514 9.398 -1.438 1.00 40.45 H new ATOM 0 HG23 VAL A 17 0.882 8.311 -2.698 1.00 40.45 H new ATOM 263 N PRO A 18 5.171 10.771 -4.244 1.00 4.54 N ATOM 264 CA PRO A 18 6.479 10.908 -4.899 1.00 60.10 C ATOM 265 C PRO A 18 7.329 9.648 -4.768 1.00 32.45 C ATOM 266 O PRO A 18 7.385 9.031 -3.700 1.00 43.22 O ATOM 267 CB PRO A 18 7.130 12.073 -4.150 1.00 1.10 C ATOM 268 CG PRO A 18 5.987 12.877 -3.640 1.00 40.34 C ATOM 269 CD PRO A 18 4.898 11.889 -3.321 1.00 53.41 C ATOM 0 HA PRO A 18 6.382 11.074 -5.972 1.00 60.10 H new ATOM 0 HB2 PRO A 18 7.760 11.717 -3.334 1.00 1.10 H new ATOM 0 HB3 PRO A 18 7.766 12.663 -4.810 1.00 1.10 H new ATOM 0 HG2 PRO A 18 6.273 13.443 -2.754 1.00 40.34 H new ATOM 0 HG3 PRO A 18 5.654 13.599 -4.386 1.00 40.34 H new ATOM 0 HD2 PRO A 18 4.938 11.569 -2.280 1.00 53.41 H new ATOM 0 HD3 PRO A 18 3.908 12.314 -3.486 1.00 53.41 H new ATOM 277 N PHE A 19 8.001 9.282 -5.857 1.00 53.53 N ATOM 278 CA PHE A 19 8.781 8.044 -5.916 1.00 13.31 C ATOM 279 C PHE A 19 9.883 8.003 -4.858 1.00 65.11 C ATOM 280 O PHE A 19 10.413 6.934 -4.551 1.00 41.45 O ATOM 281 CB PHE A 19 9.391 7.850 -7.312 1.00 31.41 C ATOM 282 CG PHE A 19 10.504 8.810 -7.657 1.00 41.11 C ATOM 283 CD1 PHE A 19 10.223 10.077 -8.139 1.00 22.34 C ATOM 284 CD2 PHE A 19 11.832 8.436 -7.502 1.00 61.13 C ATOM 285 CE1 PHE A 19 11.242 10.954 -8.460 1.00 12.34 C ATOM 286 CE2 PHE A 19 12.854 9.309 -7.822 1.00 12.34 C ATOM 287 CZ PHE A 19 12.560 10.570 -8.300 1.00 15.42 C ATOM 0 H PHE A 19 8.022 9.829 -6.718 1.00 53.53 H new ATOM 0 HA PHE A 19 8.090 7.227 -5.708 1.00 13.31 H new ATOM 0 HB2 PHE A 19 9.772 6.832 -7.388 1.00 31.41 H new ATOM 0 HB3 PHE A 19 8.600 7.951 -8.056 1.00 31.41 H new ATOM 0 HD1 PHE A 19 9.195 10.384 -8.266 1.00 22.34 H new ATOM 0 HD2 PHE A 19 12.069 7.451 -7.127 1.00 61.13 H new ATOM 0 HE1 PHE A 19 11.008 11.939 -8.836 1.00 12.34 H new ATOM 0 HE2 PHE A 19 13.883 9.005 -7.698 1.00 12.34 H new ATOM 0 HZ PHE A 19 13.358 11.255 -8.548 1.00 15.42 H new ATOM 297 N PHE A 20 10.214 9.166 -4.301 1.00 35.41 N ATOM 298 CA PHE A 20 11.236 9.270 -3.262 1.00 2.34 C ATOM 299 C PHE A 20 10.874 8.403 -2.060 1.00 53.43 C ATOM 300 O PHE A 20 11.728 7.727 -1.485 1.00 22.13 O ATOM 301 CB PHE A 20 11.382 10.722 -2.797 1.00 75.13 C ATOM 302 CG PHE A 20 11.647 11.697 -3.903 1.00 10.41 C ATOM 303 CD1 PHE A 20 12.918 11.836 -4.435 1.00 10.00 C ATOM 304 CD2 PHE A 20 10.621 12.475 -4.408 1.00 13.00 C ATOM 305 CE1 PHE A 20 13.160 12.739 -5.453 1.00 72.40 C ATOM 306 CE2 PHE A 20 10.856 13.378 -5.426 1.00 42.32 C ATOM 307 CZ PHE A 20 12.127 13.511 -5.949 1.00 33.13 C ATOM 0 H PHE A 20 9.785 10.056 -4.555 1.00 35.41 H new ATOM 0 HA PHE A 20 12.178 8.925 -3.688 1.00 2.34 H new ATOM 0 HB2 PHE A 20 10.471 11.019 -2.277 1.00 75.13 H new ATOM 0 HB3 PHE A 20 12.195 10.780 -2.074 1.00 75.13 H new ATOM 0 HD1 PHE A 20 13.728 11.233 -4.051 1.00 10.00 H new ATOM 0 HD2 PHE A 20 9.625 12.375 -4.002 1.00 13.00 H new ATOM 0 HE1 PHE A 20 14.155 12.841 -5.860 1.00 72.40 H new ATOM 0 HE2 PHE A 20 10.047 13.980 -5.813 1.00 42.32 H new ATOM 0 HZ PHE A 20 12.313 14.217 -6.744 1.00 33.13 H new ATOM 317 N VAL A 21 9.602 8.435 -1.686 1.00 73.13 N ATOM 318 CA VAL A 21 9.134 7.696 -0.523 1.00 54.04 C ATOM 319 C VAL A 21 8.142 6.610 -0.926 1.00 21.41 C ATOM 320 O VAL A 21 7.758 5.779 -0.107 1.00 30.11 O ATOM 321 CB VAL A 21 8.485 8.636 0.517 1.00 43.14 C ATOM 322 CG1 VAL A 21 9.487 9.674 0.994 1.00 20.04 C ATOM 323 CG2 VAL A 21 7.250 9.313 -0.057 1.00 14.34 C ATOM 0 H VAL A 21 8.877 8.964 -2.171 1.00 73.13 H new ATOM 0 HA VAL A 21 10.006 7.225 -0.069 1.00 54.04 H new ATOM 0 HB VAL A 21 8.175 8.034 1.371 1.00 43.14 H new ATOM 0 HG11 VAL A 21 9.013 10.328 1.726 1.00 20.04 H new ATOM 0 HG12 VAL A 21 10.339 9.173 1.453 1.00 20.04 H new ATOM 0 HG13 VAL A 21 9.828 10.267 0.146 1.00 20.04 H new ATOM 0 HG21 VAL A 21 6.812 9.969 0.695 1.00 14.34 H new ATOM 0 HG22 VAL A 21 7.530 9.900 -0.932 1.00 14.34 H new ATOM 0 HG23 VAL A 21 6.521 8.556 -0.346 1.00 14.34 H new ATOM 333 N ARG A 22 7.749 6.618 -2.195 1.00 31.02 N ATOM 334 CA ARG A 22 6.798 5.645 -2.731 1.00 30.01 C ATOM 335 C ARG A 22 7.271 4.216 -2.487 1.00 34.12 C ATOM 336 O ARG A 22 6.514 3.367 -2.008 1.00 60.54 O ATOM 337 CB ARG A 22 6.612 5.880 -4.231 1.00 41.34 C ATOM 338 CG ARG A 22 5.699 4.873 -4.909 1.00 11.35 C ATOM 339 CD ARG A 22 5.611 5.119 -6.404 1.00 40.44 C ATOM 340 NE ARG A 22 5.147 6.471 -6.704 1.00 35.21 N ATOM 341 CZ ARG A 22 5.106 6.993 -7.927 1.00 11.34 C ATOM 342 NH1 ARG A 22 5.458 6.263 -8.981 1.00 51.21 N ATOM 343 NH2 ARG A 22 4.698 8.244 -8.091 1.00 41.24 N ATOM 0 H ARG A 22 8.079 7.297 -2.882 1.00 31.02 H new ATOM 0 HA ARG A 22 5.847 5.779 -2.216 1.00 30.01 H new ATOM 0 HB2 ARG A 22 6.208 6.881 -4.383 1.00 41.34 H new ATOM 0 HB3 ARG A 22 7.588 5.853 -4.716 1.00 41.34 H new ATOM 0 HG2 ARG A 22 6.069 3.864 -4.727 1.00 11.35 H new ATOM 0 HG3 ARG A 22 4.703 4.931 -4.471 1.00 11.35 H new ATOM 0 HD2 ARG A 22 6.590 4.962 -6.857 1.00 40.44 H new ATOM 0 HD3 ARG A 22 4.932 4.394 -6.853 1.00 40.44 H new ATOM 0 HE ARG A 22 4.834 7.052 -5.926 1.00 35.21 H new ATOM 0 HH11 ARG A 22 5.761 5.297 -8.854 1.00 51.21 H new ATOM 0 HH12 ARG A 22 5.425 6.668 -9.916 1.00 51.21 H new ATOM 0 HH21 ARG A 22 4.418 8.799 -7.282 1.00 41.24 H new ATOM 0 HH22 ARG A 22 4.664 8.651 -9.026 1.00 41.24 H new ATOM 357 N LYS A 23 8.529 3.969 -2.817 1.00 52.45 N ATOM 358 CA LYS A 23 9.130 2.656 -2.645 1.00 22.14 C ATOM 359 C LYS A 23 9.182 2.278 -1.166 1.00 23.45 C ATOM 360 O LYS A 23 9.022 1.114 -0.801 1.00 34.30 O ATOM 361 CB LYS A 23 10.535 2.658 -3.249 1.00 51.42 C ATOM 362 CG LYS A 23 11.223 1.303 -3.237 1.00 4.34 C ATOM 363 CD LYS A 23 12.600 1.381 -3.879 1.00 40.35 C ATOM 364 CE LYS A 23 12.513 1.771 -5.348 1.00 13.20 C ATOM 365 NZ LYS A 23 13.858 1.936 -5.959 1.00 42.03 N ATOM 0 H LYS A 23 9.159 4.669 -3.209 1.00 52.45 H new ATOM 0 HA LYS A 23 8.520 1.913 -3.160 1.00 22.14 H new ATOM 0 HB2 LYS A 23 10.475 3.013 -4.278 1.00 51.42 H new ATOM 0 HB3 LYS A 23 11.152 3.371 -2.702 1.00 51.42 H new ATOM 0 HG2 LYS A 23 11.317 0.949 -2.210 1.00 4.34 H new ATOM 0 HG3 LYS A 23 10.610 0.576 -3.770 1.00 4.34 H new ATOM 0 HD2 LYS A 23 13.210 2.109 -3.344 1.00 40.35 H new ATOM 0 HD3 LYS A 23 13.100 0.417 -3.787 1.00 40.35 H new ATOM 0 HE2 LYS A 23 11.958 1.008 -5.894 1.00 13.20 H new ATOM 0 HE3 LYS A 23 11.954 2.702 -5.444 1.00 13.20 H new ATOM 0 HZ1 LYS A 23 13.755 2.201 -6.959 1.00 42.03 H new ATOM 0 HZ2 LYS A 23 14.379 2.682 -5.455 1.00 42.03 H new ATOM 0 HZ3 LYS A 23 14.382 1.041 -5.891 1.00 42.03 H new ATOM 379 N LYS A 24 9.371 3.283 -0.322 1.00 61.22 N ATOM 380 CA LYS A 24 9.470 3.075 1.114 1.00 3.00 C ATOM 381 C LYS A 24 8.102 2.714 1.689 1.00 74.42 C ATOM 382 O LYS A 24 7.981 1.790 2.493 1.00 34.23 O ATOM 383 CB LYS A 24 10.017 4.340 1.780 1.00 22.21 C ATOM 384 CG LYS A 24 10.439 4.143 3.223 1.00 15.43 C ATOM 385 CD LYS A 24 10.996 5.429 3.814 1.00 23.32 C ATOM 386 CE LYS A 24 11.555 5.208 5.208 1.00 23.43 C ATOM 387 NZ LYS A 24 12.734 4.306 5.204 1.00 41.32 N ATOM 0 H LYS A 24 9.459 4.257 -0.611 1.00 61.22 H new ATOM 0 HA LYS A 24 10.153 2.249 1.312 1.00 3.00 H new ATOM 0 HB2 LYS A 24 10.872 4.699 1.208 1.00 22.21 H new ATOM 0 HB3 LYS A 24 9.256 5.119 1.738 1.00 22.21 H new ATOM 0 HG2 LYS A 24 9.585 3.809 3.812 1.00 15.43 H new ATOM 0 HG3 LYS A 24 11.192 3.357 3.280 1.00 15.43 H new ATOM 0 HD2 LYS A 24 11.780 5.819 3.165 1.00 23.32 H new ATOM 0 HD3 LYS A 24 10.210 6.183 3.852 1.00 23.32 H new ATOM 0 HE2 LYS A 24 11.836 6.168 5.641 1.00 23.43 H new ATOM 0 HE3 LYS A 24 10.779 4.785 5.846 1.00 23.43 H new ATOM 0 HZ1 LYS A 24 13.242 4.394 6.107 1.00 41.32 H new ATOM 0 HZ2 LYS A 24 12.419 3.323 5.079 1.00 41.32 H new ATOM 0 HZ3 LYS A 24 13.369 4.568 4.423 1.00 41.32 H new ATOM 401 N VAL A 25 7.072 3.441 1.257 1.00 15.42 N ATOM 402 CA VAL A 25 5.701 3.176 1.686 1.00 21.11 C ATOM 403 C VAL A 25 5.286 1.756 1.307 1.00 54.35 C ATOM 404 O VAL A 25 4.601 1.070 2.067 1.00 64.03 O ATOM 405 CB VAL A 25 4.703 4.183 1.067 1.00 74.12 C ATOM 406 CG1 VAL A 25 3.272 3.861 1.478 1.00 71.12 C ATOM 407 CG2 VAL A 25 5.056 5.607 1.471 1.00 73.32 C ATOM 0 H VAL A 25 7.163 4.222 0.607 1.00 15.42 H new ATOM 0 HA VAL A 25 5.676 3.288 2.770 1.00 21.11 H new ATOM 0 HB VAL A 25 4.775 4.098 -0.017 1.00 74.12 H new ATOM 0 HG11 VAL A 25 2.593 4.585 1.028 1.00 71.12 H new ATOM 0 HG12 VAL A 25 3.012 2.859 1.137 1.00 71.12 H new ATOM 0 HG13 VAL A 25 3.186 3.908 2.564 1.00 71.12 H new ATOM 0 HG21 VAL A 25 4.342 6.299 1.025 1.00 73.32 H new ATOM 0 HG22 VAL A 25 5.019 5.697 2.557 1.00 73.32 H new ATOM 0 HG23 VAL A 25 6.060 5.846 1.121 1.00 73.32 H new ATOM 417 N ARG A 26 5.726 1.312 0.136 1.00 5.42 N ATOM 418 CA ARG A 26 5.423 -0.033 -0.335 1.00 35.10 C ATOM 419 C ARG A 26 5.937 -1.081 0.651 1.00 51.10 C ATOM 420 O ARG A 26 5.241 -2.045 0.970 1.00 25.32 O ATOM 421 CB ARG A 26 6.036 -0.261 -1.717 1.00 72.42 C ATOM 422 CG ARG A 26 5.756 -1.643 -2.278 1.00 42.52 C ATOM 423 CD ARG A 26 6.396 -1.830 -3.640 1.00 51.21 C ATOM 424 NE ARG A 26 5.836 -0.928 -4.645 1.00 71.54 N ATOM 425 CZ ARG A 26 6.082 -1.037 -5.950 1.00 3.44 C ATOM 426 NH1 ARG A 26 6.885 -1.995 -6.397 1.00 43.14 N ATOM 427 NH2 ARG A 26 5.523 -0.195 -6.810 1.00 14.01 N ATOM 0 H ARG A 26 6.295 1.865 -0.505 1.00 5.42 H new ATOM 0 HA ARG A 26 4.340 -0.134 -0.409 1.00 35.10 H new ATOM 0 HB2 ARG A 26 5.648 0.489 -2.407 1.00 72.42 H new ATOM 0 HB3 ARG A 26 7.114 -0.112 -1.657 1.00 72.42 H new ATOM 0 HG2 ARG A 26 6.134 -2.399 -1.590 1.00 42.52 H new ATOM 0 HG3 ARG A 26 4.679 -1.794 -2.357 1.00 42.52 H new ATOM 0 HD2 ARG A 26 7.470 -1.660 -3.561 1.00 51.21 H new ATOM 0 HD3 ARG A 26 6.259 -2.862 -3.965 1.00 51.21 H new ATOM 0 HE ARG A 26 5.224 -0.175 -4.330 1.00 71.54 H new ATOM 0 HH11 ARG A 26 7.314 -2.648 -5.741 1.00 43.14 H new ATOM 0 HH12 ARG A 26 7.073 -2.078 -7.396 1.00 43.14 H new ATOM 0 HH21 ARG A 26 4.902 0.540 -6.473 1.00 14.01 H new ATOM 0 HH22 ARG A 26 5.715 -0.283 -7.808 1.00 14.01 H new ATOM 441 N LYS A 27 7.149 -0.864 1.146 1.00 23.13 N ATOM 442 CA LYS A 27 7.766 -1.766 2.114 1.00 3.24 C ATOM 443 C LYS A 27 7.025 -1.716 3.453 1.00 72.11 C ATOM 444 O LYS A 27 6.905 -2.724 4.153 1.00 51.12 O ATOM 445 CB LYS A 27 9.235 -1.385 2.309 1.00 54.00 C ATOM 446 CG LYS A 27 9.996 -2.301 3.254 1.00 33.24 C ATOM 447 CD LYS A 27 11.410 -1.797 3.486 1.00 43.33 C ATOM 448 CE LYS A 27 12.170 -2.679 4.461 1.00 40.25 C ATOM 449 NZ LYS A 27 13.541 -2.163 4.714 1.00 54.24 N ATOM 0 H LYS A 27 7.729 -0.065 0.891 1.00 23.13 H new ATOM 0 HA LYS A 27 7.705 -2.784 1.730 1.00 3.24 H new ATOM 0 HB2 LYS A 27 9.732 -1.389 1.339 1.00 54.00 H new ATOM 0 HB3 LYS A 27 9.287 -0.365 2.690 1.00 54.00 H new ATOM 0 HG2 LYS A 27 9.469 -2.365 4.206 1.00 33.24 H new ATOM 0 HG3 LYS A 27 10.029 -3.309 2.840 1.00 33.24 H new ATOM 0 HD2 LYS A 27 11.944 -1.761 2.536 1.00 43.33 H new ATOM 0 HD3 LYS A 27 11.374 -0.778 3.870 1.00 43.33 H new ATOM 0 HE2 LYS A 27 11.623 -2.737 5.402 1.00 40.25 H new ATOM 0 HE3 LYS A 27 12.230 -3.693 4.065 1.00 40.25 H new ATOM 0 HZ1 LYS A 27 14.030 -2.790 5.384 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 14.071 -2.132 3.820 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 13.483 -1.205 5.116 1.00 54.24 H new ATOM 463 N ASN A 28 6.492 -0.544 3.783 1.00 55.32 N ATOM 464 CA ASN A 28 5.825 -0.338 5.064 1.00 44.24 C ATOM 465 C ASN A 28 4.463 -1.002 5.051 1.00 33.30 C ATOM 466 O ASN A 28 4.020 -1.566 6.050 1.00 52.11 O ATOM 467 CB ASN A 28 5.666 1.157 5.370 1.00 55.25 C ATOM 468 CG ASN A 28 6.992 1.860 5.591 1.00 2.04 C ATOM 469 OD1 ASN A 28 7.956 1.263 6.068 1.00 73.51 O ATOM 470 ND2 ASN A 28 7.049 3.141 5.251 1.00 14.13 N ATOM 0 H ASN A 28 6.509 0.279 3.180 1.00 55.32 H new ATOM 0 HA ASN A 28 6.443 -0.786 5.843 1.00 44.24 H new ATOM 0 HB2 ASN A 28 5.139 1.637 4.545 1.00 55.25 H new ATOM 0 HB3 ASN A 28 5.045 1.277 6.258 1.00 55.25 H new ATOM 0 HD21 ASN A 28 7.914 3.666 5.382 1.00 14.13 H new ATOM 0 HD22 ASN A 28 6.228 3.601 4.858 1.00 14.13 H new ATOM 477 N THR A 29 3.809 -0.941 3.904 1.00 52.15 N ATOM 478 CA THR A 29 2.488 -1.519 3.750 1.00 43.14 C ATOM 479 C THR A 29 2.570 -3.032 3.574 1.00 21.32 C ATOM 480 O THR A 29 1.640 -3.752 3.932 1.00 73.14 O ATOM 481 CB THR A 29 1.762 -0.918 2.547 1.00 40.45 C ATOM 482 OG1 THR A 29 2.027 0.487 2.465 1.00 60.24 O ATOM 483 CG2 THR A 29 0.266 -1.138 2.656 1.00 33.33 C ATOM 0 H THR A 29 4.175 -0.495 3.063 1.00 52.15 H new ATOM 0 HA THR A 29 1.930 -1.291 4.658 1.00 43.14 H new ATOM 0 HB THR A 29 2.128 -1.414 1.648 1.00 40.45 H new ATOM 0 HG1 THR A 29 2.920 0.630 2.089 1.00 60.24 H new ATOM 0 HG21 THR A 29 -0.230 -0.702 1.789 1.00 33.33 H new ATOM 0 HG22 THR A 29 0.057 -2.207 2.694 1.00 33.33 H new ATOM 0 HG23 THR A 29 -0.106 -0.663 3.564 1.00 33.33 H new ATOM 491 N ASP A 30 3.682 -3.514 3.023 1.00 65.54 N ATOM 492 CA ASP A 30 3.922 -4.954 2.937 1.00 24.55 C ATOM 493 C ASP A 30 3.843 -5.565 4.325 1.00 22.14 C ATOM 494 O ASP A 30 3.209 -6.594 4.539 1.00 62.32 O ATOM 495 CB ASP A 30 5.293 -5.240 2.313 1.00 71.41 C ATOM 496 CG ASP A 30 5.694 -6.703 2.414 1.00 74.04 C ATOM 497 OD1 ASP A 30 5.222 -7.512 1.593 1.00 31.14 O ATOM 498 OD2 ASP A 30 6.495 -7.045 3.317 1.00 53.22 O ATOM 0 H ASP A 30 4.425 -2.935 2.632 1.00 65.54 H new ATOM 0 HA ASP A 30 3.158 -5.400 2.300 1.00 24.55 H new ATOM 0 HB2 ASP A 30 5.278 -4.944 1.264 1.00 71.41 H new ATOM 0 HB3 ASP A 30 6.047 -4.627 2.807 1.00 71.41 H new ATOM 503 N ASN A 31 4.464 -4.890 5.272 1.00 45.23 N ATOM 504 CA ASN A 31 4.420 -5.311 6.659 1.00 72.10 C ATOM 505 C ASN A 31 3.084 -4.948 7.296 1.00 41.41 C ATOM 506 O ASN A 31 2.672 -5.566 8.269 1.00 0.24 O ATOM 507 CB ASN A 31 5.571 -4.679 7.441 1.00 21.20 C ATOM 508 CG ASN A 31 6.906 -5.308 7.105 1.00 22.22 C ATOM 509 OD1 ASN A 31 7.323 -6.276 7.737 1.00 73.21 O ATOM 510 ND2 ASN A 31 7.588 -4.763 6.109 1.00 3.31 N ATOM 0 H ASN A 31 5.008 -4.043 5.105 1.00 45.23 H new ATOM 0 HA ASN A 31 4.527 -6.395 6.690 1.00 72.10 H new ATOM 0 HB2 ASN A 31 5.610 -3.611 7.226 1.00 21.20 H new ATOM 0 HB3 ASN A 31 5.382 -4.782 8.509 1.00 21.20 H new ATOM 0 HD21 ASN A 31 8.495 -5.147 5.842 1.00 3.31 H new ATOM 0 HD22 ASN A 31 7.207 -3.960 5.609 1.00 3.31 H new ATOM 517 N TYR A 32 2.407 -3.945 6.742 1.00 23.31 N ATOM 518 CA TYR A 32 1.128 -3.499 7.286 1.00 35.52 C ATOM 519 C TYR A 32 0.012 -4.492 6.965 1.00 73.15 C ATOM 520 O TYR A 32 -0.681 -4.974 7.862 1.00 50.31 O ATOM 521 CB TYR A 32 0.768 -2.107 6.751 1.00 22.12 C ATOM 522 CG TYR A 32 -0.616 -1.642 7.148 1.00 62.03 C ATOM 523 CD1 TYR A 32 -0.874 -1.182 8.432 1.00 41.01 C ATOM 524 CD2 TYR A 32 -1.665 -1.666 6.237 1.00 65.10 C ATOM 525 CE1 TYR A 32 -2.137 -0.763 8.800 1.00 53.45 C ATOM 526 CE2 TYR A 32 -2.930 -1.248 6.596 1.00 33.30 C ATOM 527 CZ TYR A 32 -3.162 -0.798 7.879 1.00 11.52 C ATOM 528 OH TYR A 32 -4.425 -0.388 8.240 1.00 34.45 O ATOM 0 H TYR A 32 2.721 -3.428 5.921 1.00 23.31 H new ATOM 0 HA TYR A 32 1.231 -3.443 8.370 1.00 35.52 H new ATOM 0 HB2 TYR A 32 1.502 -1.387 7.114 1.00 22.12 H new ATOM 0 HB3 TYR A 32 0.841 -2.115 5.663 1.00 22.12 H new ATOM 0 HD1 TYR A 32 -0.073 -1.151 9.156 1.00 41.01 H new ATOM 0 HD2 TYR A 32 -1.487 -2.018 5.231 1.00 65.10 H new ATOM 0 HE1 TYR A 32 -2.321 -0.410 9.804 1.00 53.45 H new ATOM 0 HE2 TYR A 32 -3.735 -1.273 5.876 1.00 33.30 H new ATOM 0 HH TYR A 32 -4.359 0.301 8.934 1.00 34.45 H new ATOM 538 N ALA A 33 -0.152 -4.796 5.684 1.00 52.55 N ATOM 539 CA ALA A 33 -1.234 -5.662 5.226 1.00 52.32 C ATOM 540 C ALA A 33 -1.069 -7.080 5.762 1.00 64.23 C ATOM 541 O ALA A 33 -2.050 -7.780 6.021 1.00 24.24 O ATOM 542 CB ALA A 33 -1.297 -5.663 3.706 1.00 64.14 C ATOM 0 H ALA A 33 0.454 -4.454 4.938 1.00 52.55 H new ATOM 0 HA ALA A 33 -2.174 -5.270 5.614 1.00 52.32 H new ATOM 0 HB1 ALA A 33 -2.108 -6.312 3.376 1.00 64.14 H new ATOM 0 HB2 ALA A 33 -1.476 -4.649 3.349 1.00 64.14 H new ATOM 0 HB3 ALA A 33 -0.352 -6.028 3.303 1.00 64.14 H new ATOM 548 N ARG A 34 0.177 -7.495 5.942 1.00 64.34 N ATOM 549 CA ARG A 34 0.479 -8.819 6.467 1.00 15.12 C ATOM 550 C ARG A 34 -0.054 -8.970 7.893 1.00 52.51 C ATOM 551 O ARG A 34 -0.423 -10.068 8.318 1.00 44.44 O ATOM 552 CB ARG A 34 1.988 -9.062 6.419 1.00 23.34 C ATOM 553 CG ARG A 34 2.415 -10.455 6.853 1.00 5.45 C ATOM 554 CD ARG A 34 3.872 -10.715 6.502 1.00 22.03 C ATOM 555 NE ARG A 34 4.084 -10.779 5.053 1.00 44.33 N ATOM 556 CZ ARG A 34 4.751 -9.856 4.352 1.00 52.35 C ATOM 557 NH1 ARG A 34 5.353 -8.851 4.969 1.00 54.20 N ATOM 558 NH2 ARG A 34 4.847 -9.969 3.035 1.00 74.41 N ATOM 0 H ARG A 34 0.999 -6.930 5.731 1.00 64.34 H new ATOM 0 HA ARG A 34 -0.016 -9.567 5.847 1.00 15.12 H new ATOM 0 HB2 ARG A 34 2.339 -8.888 5.402 1.00 23.34 H new ATOM 0 HB3 ARG A 34 2.482 -8.329 7.057 1.00 23.34 H new ATOM 0 HG2 ARG A 34 2.272 -10.564 7.928 1.00 5.45 H new ATOM 0 HG3 ARG A 34 1.783 -11.200 6.370 1.00 5.45 H new ATOM 0 HD2 ARG A 34 4.493 -9.926 6.925 1.00 22.03 H new ATOM 0 HD3 ARG A 34 4.193 -11.652 6.957 1.00 22.03 H new ATOM 0 HE ARG A 34 3.699 -11.577 4.548 1.00 44.33 H new ATOM 0 HH11 ARG A 34 5.310 -8.777 5.985 1.00 54.20 H new ATOM 0 HH12 ARG A 34 5.860 -8.151 4.428 1.00 54.20 H new ATOM 0 HH21 ARG A 34 4.413 -10.759 2.558 1.00 74.41 H new ATOM 0 HH22 ARG A 34 5.355 -9.266 2.499 1.00 74.41 H new ATOM 572 N GLU A 35 -0.124 -7.858 8.616 1.00 53.04 N ATOM 573 CA GLU A 35 -0.604 -7.864 9.993 1.00 71.32 C ATOM 574 C GLU A 35 -2.121 -8.013 10.048 1.00 34.22 C ATOM 575 O GLU A 35 -2.665 -8.551 11.013 1.00 25.41 O ATOM 576 CB GLU A 35 -0.186 -6.582 10.713 1.00 2.22 C ATOM 577 CG GLU A 35 1.316 -6.398 10.809 1.00 12.31 C ATOM 578 CD GLU A 35 1.996 -7.487 11.613 1.00 55.23 C ATOM 579 OE1 GLU A 35 2.314 -8.551 11.044 1.00 34.23 O ATOM 580 OE2 GLU A 35 2.229 -7.275 12.820 1.00 21.04 O ATOM 0 H GLU A 35 0.147 -6.938 8.270 1.00 53.04 H new ATOM 0 HA GLU A 35 -0.154 -8.720 10.495 1.00 71.32 H new ATOM 0 HB2 GLU A 35 -0.615 -5.727 10.191 1.00 2.22 H new ATOM 0 HB3 GLU A 35 -0.607 -6.587 11.718 1.00 2.22 H new ATOM 0 HG2 GLU A 35 1.739 -6.378 9.805 1.00 12.31 H new ATOM 0 HG3 GLU A 35 1.530 -5.431 11.264 1.00 12.31 H new ATOM 587 N ILE A 36 -2.809 -7.538 9.015 1.00 4.44 N ATOM 588 CA ILE A 36 -4.263 -7.633 8.972 1.00 42.42 C ATOM 589 C ILE A 36 -4.706 -8.871 8.192 1.00 2.42 C ATOM 590 O ILE A 36 -5.898 -9.116 8.010 1.00 43.05 O ATOM 591 CB ILE A 36 -4.916 -6.365 8.378 1.00 22.53 C ATOM 592 CG1 ILE A 36 -4.417 -6.102 6.955 1.00 65.33 C ATOM 593 CG2 ILE A 36 -4.634 -5.166 9.273 1.00 33.14 C ATOM 594 CD1 ILE A 36 -5.052 -4.892 6.305 1.00 25.20 C ATOM 0 H ILE A 36 -2.387 -7.087 8.203 1.00 4.44 H new ATOM 0 HA ILE A 36 -4.603 -7.724 10.004 1.00 42.42 H new ATOM 0 HB ILE A 36 -5.993 -6.525 8.329 1.00 22.53 H new ATOM 0 HG12 ILE A 36 -3.336 -5.967 6.977 1.00 65.33 H new ATOM 0 HG13 ILE A 36 -4.616 -6.980 6.341 1.00 65.33 H new ATOM 0 HG21 ILE A 36 -5.098 -4.277 8.847 1.00 33.14 H new ATOM 0 HG22 ILE A 36 -5.044 -5.349 10.266 1.00 33.14 H new ATOM 0 HG23 ILE A 36 -3.557 -5.013 9.348 1.00 33.14 H new ATOM 0 HD11 ILE A 36 -4.651 -4.767 5.299 1.00 25.20 H new ATOM 0 HD12 ILE A 36 -6.131 -5.033 6.250 1.00 25.20 H new ATOM 0 HD13 ILE A 36 -4.831 -4.003 6.897 1.00 25.20 H new ATOM 606 N GLY A 37 -3.729 -9.655 7.746 1.00 43.21 N ATOM 607 CA GLY A 37 -4.019 -10.918 7.088 1.00 43.44 C ATOM 608 C GLY A 37 -4.351 -10.765 5.615 1.00 70.32 C ATOM 609 O GLY A 37 -4.995 -11.633 5.029 1.00 34.14 O ATOM 0 H GLY A 37 -2.736 -9.437 7.829 1.00 43.21 H new ATOM 0 HA2 GLY A 37 -3.159 -11.580 7.193 1.00 43.44 H new ATOM 0 HA3 GLY A 37 -4.856 -11.400 7.594 1.00 43.44 H new ATOM 613 N GLU A 38 -3.914 -9.668 5.015 1.00 5.43 N ATOM 614 CA GLU A 38 -4.172 -9.416 3.601 1.00 32.11 C ATOM 615 C GLU A 38 -2.903 -9.631 2.784 1.00 32.21 C ATOM 616 O GLU A 38 -1.991 -8.811 2.827 1.00 22.34 O ATOM 617 CB GLU A 38 -4.687 -7.987 3.395 1.00 64.05 C ATOM 618 CG GLU A 38 -6.027 -7.712 4.058 1.00 75.53 C ATOM 619 CD GLU A 38 -7.161 -8.515 3.452 1.00 22.51 C ATOM 620 OE1 GLU A 38 -7.690 -8.103 2.402 1.00 32.03 O ATOM 621 OE2 GLU A 38 -7.533 -9.556 4.030 1.00 22.34 O ATOM 0 H GLU A 38 -3.379 -8.937 5.483 1.00 5.43 H new ATOM 0 HA GLU A 38 -4.935 -10.117 3.263 1.00 32.11 H new ATOM 0 HB2 GLU A 38 -3.949 -7.286 3.785 1.00 64.05 H new ATOM 0 HB3 GLU A 38 -4.776 -7.794 2.326 1.00 64.05 H new ATOM 0 HG2 GLU A 38 -5.954 -7.941 5.121 1.00 75.53 H new ATOM 0 HG3 GLU A 38 -6.256 -6.650 3.975 1.00 75.53 H new ATOM 628 N PRO A 39 -2.825 -10.746 2.040 1.00 41.23 N ATOM 629 CA PRO A 39 -1.671 -11.058 1.194 1.00 50.01 C ATOM 630 C PRO A 39 -1.658 -10.214 -0.078 1.00 52.43 C ATOM 631 O PRO A 39 -0.644 -10.125 -0.776 1.00 34.40 O ATOM 632 CB PRO A 39 -1.854 -12.546 0.848 1.00 40.43 C ATOM 633 CG PRO A 39 -3.016 -13.018 1.663 1.00 65.22 C ATOM 634 CD PRO A 39 -3.838 -11.802 1.970 1.00 43.14 C ATOM 0 HA PRO A 39 -0.728 -10.847 1.698 1.00 50.01 H new ATOM 0 HB2 PRO A 39 -2.045 -12.679 -0.217 1.00 40.43 H new ATOM 0 HB3 PRO A 39 -0.955 -13.115 1.084 1.00 40.43 H new ATOM 0 HG2 PRO A 39 -3.602 -13.755 1.114 1.00 65.22 H new ATOM 0 HG3 PRO A 39 -2.677 -13.500 2.580 1.00 65.22 H new ATOM 0 HD2 PRO A 39 -4.577 -11.605 1.194 1.00 43.14 H new ATOM 0 HD3 PRO A 39 -4.382 -11.906 2.909 1.00 43.14 H new ATOM 642 N VAL A 40 -2.794 -9.602 -0.372 1.00 34.04 N ATOM 643 CA VAL A 40 -2.928 -8.753 -1.541 1.00 23.31 C ATOM 644 C VAL A 40 -3.329 -7.345 -1.118 1.00 51.13 C ATOM 645 O VAL A 40 -4.339 -7.157 -0.436 1.00 11.05 O ATOM 646 CB VAL A 40 -3.973 -9.310 -2.531 1.00 75.52 C ATOM 647 CG1 VAL A 40 -4.065 -8.439 -3.776 1.00 21.44 C ATOM 648 CG2 VAL A 40 -3.644 -10.745 -2.909 1.00 13.31 C ATOM 0 H VAL A 40 -3.642 -9.680 0.189 1.00 34.04 H new ATOM 0 HA VAL A 40 -1.962 -8.728 -2.045 1.00 23.31 H new ATOM 0 HB VAL A 40 -4.944 -9.297 -2.036 1.00 75.52 H new ATOM 0 HG11 VAL A 40 -4.808 -8.854 -4.456 1.00 21.44 H new ATOM 0 HG12 VAL A 40 -4.358 -7.428 -3.492 1.00 21.44 H new ATOM 0 HG13 VAL A 40 -3.095 -8.410 -4.272 1.00 21.44 H new ATOM 0 HG21 VAL A 40 -4.393 -11.118 -3.607 1.00 13.31 H new ATOM 0 HG22 VAL A 40 -2.661 -10.781 -3.378 1.00 13.31 H new ATOM 0 HG23 VAL A 40 -3.642 -11.366 -2.013 1.00 13.31 H new ATOM 658 N VAL A 41 -2.536 -6.366 -1.527 1.00 42.22 N ATOM 659 CA VAL A 41 -2.794 -4.979 -1.178 1.00 64.40 C ATOM 660 C VAL A 41 -3.667 -4.323 -2.239 1.00 60.42 C ATOM 661 O VAL A 41 -3.173 -3.872 -3.275 1.00 65.43 O ATOM 662 CB VAL A 41 -1.483 -4.175 -1.022 1.00 22.03 C ATOM 663 CG1 VAL A 41 -1.772 -2.750 -0.564 1.00 0.21 C ATOM 664 CG2 VAL A 41 -0.543 -4.871 -0.049 1.00 32.44 C ATOM 0 H VAL A 41 -1.706 -6.508 -2.103 1.00 42.22 H new ATOM 0 HA VAL A 41 -3.313 -4.975 -0.219 1.00 64.40 H new ATOM 0 HB VAL A 41 -0.996 -4.125 -1.996 1.00 22.03 H new ATOM 0 HG11 VAL A 41 -0.834 -2.204 -0.461 1.00 0.21 H new ATOM 0 HG12 VAL A 41 -2.403 -2.252 -1.300 1.00 0.21 H new ATOM 0 HG13 VAL A 41 -2.285 -2.774 0.397 1.00 0.21 H new ATOM 0 HG21 VAL A 41 0.375 -4.291 0.048 1.00 32.44 H new ATOM 0 HG22 VAL A 41 -1.025 -4.955 0.925 1.00 32.44 H new ATOM 0 HG23 VAL A 41 -0.305 -5.867 -0.423 1.00 32.44 H new ATOM 674 N THR A 42 -4.968 -4.306 -1.990 1.00 24.30 N ATOM 675 CA THR A 42 -5.916 -3.701 -2.909 1.00 62.01 C ATOM 676 C THR A 42 -6.140 -2.235 -2.556 1.00 2.12 C ATOM 677 O THR A 42 -5.462 -1.688 -1.678 1.00 1.31 O ATOM 678 CB THR A 42 -7.266 -4.439 -2.865 1.00 54.31 C ATOM 679 OG1 THR A 42 -7.777 -4.420 -1.524 1.00 12.34 O ATOM 680 CG2 THR A 42 -7.119 -5.877 -3.343 1.00 74.33 C ATOM 0 H THR A 42 -5.392 -4.707 -1.153 1.00 24.30 H new ATOM 0 HA THR A 42 -5.498 -3.775 -3.913 1.00 62.01 H new ATOM 0 HB THR A 42 -7.962 -3.930 -3.532 1.00 54.31 H new ATOM 0 HG1 THR A 42 -8.637 -4.888 -1.495 1.00 12.34 H new ATOM 0 HG21 THR A 42 -8.088 -6.375 -3.302 1.00 74.33 H new ATOM 0 HG22 THR A 42 -6.751 -5.884 -4.369 1.00 74.33 H new ATOM 0 HG23 THR A 42 -6.413 -6.403 -2.701 1.00 74.33 H new ATOM 688 N ALA A 43 -7.093 -1.605 -3.235 1.00 33.13 N ATOM 689 CA ALA A 43 -7.452 -0.223 -2.947 1.00 24.11 C ATOM 690 C ALA A 43 -7.979 -0.091 -1.524 1.00 32.03 C ATOM 691 O ALA A 43 -7.684 0.879 -0.825 1.00 53.33 O ATOM 692 CB ALA A 43 -8.494 0.280 -3.937 1.00 62.52 C ATOM 0 H ALA A 43 -7.631 -2.031 -3.990 1.00 33.13 H new ATOM 0 HA ALA A 43 -6.554 0.386 -3.046 1.00 24.11 H new ATOM 0 HB1 ALA A 43 -8.748 1.314 -3.704 1.00 62.52 H new ATOM 0 HB2 ALA A 43 -8.092 0.224 -4.948 1.00 62.52 H new ATOM 0 HB3 ALA A 43 -9.389 -0.338 -3.868 1.00 62.52 H new ATOM 698 N ASP A 44 -8.740 -1.092 -1.098 1.00 53.04 N ATOM 699 CA ASP A 44 -9.344 -1.092 0.229 1.00 25.33 C ATOM 700 C ASP A 44 -8.259 -1.172 1.300 1.00 33.13 C ATOM 701 O ASP A 44 -8.264 -0.415 2.270 1.00 45.54 O ATOM 702 CB ASP A 44 -10.306 -2.277 0.363 1.00 13.02 C ATOM 703 CG ASP A 44 -11.262 -2.131 1.530 1.00 30.52 C ATOM 704 OD1 ASP A 44 -10.830 -2.265 2.692 1.00 12.53 O ATOM 705 OD2 ASP A 44 -12.463 -1.889 1.286 1.00 3.41 O ATOM 0 H ASP A 44 -8.954 -1.919 -1.656 1.00 53.04 H new ATOM 0 HA ASP A 44 -9.902 -0.165 0.365 1.00 25.33 H new ATOM 0 HB2 ASP A 44 -10.879 -2.380 -0.559 1.00 13.02 H new ATOM 0 HB3 ASP A 44 -9.730 -3.194 0.484 1.00 13.02 H new ATOM 710 N VAL A 45 -7.312 -2.078 1.089 1.00 61.43 N ATOM 711 CA VAL A 45 -6.225 -2.294 2.033 1.00 2.45 C ATOM 712 C VAL A 45 -5.298 -1.081 2.107 1.00 1.30 C ATOM 713 O VAL A 45 -4.960 -0.616 3.196 1.00 41.43 O ATOM 714 CB VAL A 45 -5.393 -3.538 1.653 1.00 54.25 C ATOM 715 CG1 VAL A 45 -4.292 -3.788 2.672 1.00 70.03 C ATOM 716 CG2 VAL A 45 -6.288 -4.758 1.523 1.00 55.04 C ATOM 0 H VAL A 45 -7.276 -2.679 0.265 1.00 61.43 H new ATOM 0 HA VAL A 45 -6.685 -2.451 3.009 1.00 2.45 H new ATOM 0 HB VAL A 45 -4.923 -3.350 0.688 1.00 54.25 H new ATOM 0 HG11 VAL A 45 -3.721 -4.670 2.381 1.00 70.03 H new ATOM 0 HG12 VAL A 45 -3.630 -2.923 2.712 1.00 70.03 H new ATOM 0 HG13 VAL A 45 -4.735 -3.951 3.654 1.00 70.03 H new ATOM 0 HG21 VAL A 45 -5.684 -5.625 1.255 1.00 55.04 H new ATOM 0 HG22 VAL A 45 -6.789 -4.944 2.473 1.00 55.04 H new ATOM 0 HG23 VAL A 45 -7.034 -4.581 0.748 1.00 55.04 H new ATOM 726 N PHE A 46 -4.899 -0.570 0.949 1.00 42.31 N ATOM 727 CA PHE A 46 -3.965 0.551 0.892 1.00 75.44 C ATOM 728 C PHE A 46 -4.585 1.813 1.493 1.00 1.40 C ATOM 729 O PHE A 46 -3.887 2.637 2.086 1.00 44.42 O ATOM 730 CB PHE A 46 -3.522 0.806 -0.551 1.00 73.04 C ATOM 731 CG PHE A 46 -2.459 1.862 -0.678 1.00 61.35 C ATOM 732 CD1 PHE A 46 -1.303 1.794 0.082 1.00 11.33 C ATOM 733 CD2 PHE A 46 -2.617 2.920 -1.555 1.00 60.35 C ATOM 734 CE1 PHE A 46 -0.325 2.763 -0.031 1.00 1.35 C ATOM 735 CE2 PHE A 46 -1.643 3.892 -1.673 1.00 62.42 C ATOM 736 CZ PHE A 46 -0.496 3.813 -0.910 1.00 14.41 C ATOM 0 H PHE A 46 -5.206 -0.912 0.038 1.00 42.31 H new ATOM 0 HA PHE A 46 -3.088 0.291 1.485 1.00 75.44 H new ATOM 0 HB2 PHE A 46 -3.150 -0.125 -0.978 1.00 73.04 H new ATOM 0 HB3 PHE A 46 -4.389 1.103 -1.141 1.00 73.04 H new ATOM 0 HD1 PHE A 46 -1.165 0.974 0.771 1.00 11.33 H new ATOM 0 HD2 PHE A 46 -3.513 2.987 -2.155 1.00 60.35 H new ATOM 0 HE1 PHE A 46 0.572 2.699 0.567 1.00 1.35 H new ATOM 0 HE2 PHE A 46 -1.779 4.713 -2.362 1.00 62.42 H new ATOM 0 HZ PHE A 46 0.267 4.572 -1.001 1.00 14.41 H new ATOM 746 N ARG A 47 -5.894 1.958 1.340 1.00 62.11 N ATOM 747 CA ARG A 47 -6.603 3.094 1.908 1.00 61.01 C ATOM 748 C ARG A 47 -6.508 3.073 3.432 1.00 34.41 C ATOM 749 O ARG A 47 -6.304 4.111 4.065 1.00 22.11 O ATOM 750 CB ARG A 47 -8.068 3.073 1.469 1.00 24.33 C ATOM 751 CG ARG A 47 -8.870 4.277 1.939 1.00 73.21 C ATOM 752 CD ARG A 47 -10.294 4.235 1.410 1.00 44.10 C ATOM 753 NE ARG A 47 -11.008 3.035 1.845 1.00 50.23 N ATOM 754 CZ ARG A 47 -11.982 2.452 1.145 1.00 63.41 C ATOM 755 NH1 ARG A 47 -12.356 2.956 -0.028 1.00 41.33 N ATOM 756 NH2 ARG A 47 -12.574 1.361 1.610 1.00 32.41 N ATOM 0 H ARG A 47 -6.485 1.303 0.828 1.00 62.11 H new ATOM 0 HA ARG A 47 -6.140 4.011 1.544 1.00 61.01 H new ATOM 0 HB2 ARG A 47 -8.110 3.023 0.381 1.00 24.33 H new ATOM 0 HB3 ARG A 47 -8.538 2.165 1.848 1.00 24.33 H new ATOM 0 HG2 ARG A 47 -8.886 4.303 3.029 1.00 73.21 H new ATOM 0 HG3 ARG A 47 -8.383 5.193 1.605 1.00 73.21 H new ATOM 0 HD2 ARG A 47 -10.833 5.120 1.750 1.00 44.10 H new ATOM 0 HD3 ARG A 47 -10.277 4.271 0.321 1.00 44.10 H new ATOM 0 HE ARG A 47 -10.745 2.619 2.738 1.00 50.23 H new ATOM 0 HH11 ARG A 47 -11.897 3.790 -0.394 1.00 41.33 H new ATOM 0 HH12 ARG A 47 -13.101 2.508 -0.561 1.00 41.33 H new ATOM 0 HH21 ARG A 47 -12.285 0.966 2.505 1.00 32.41 H new ATOM 0 HH22 ARG A 47 -13.319 0.917 1.073 1.00 32.41 H new ATOM 770 N LYS A 48 -6.630 1.878 4.009 1.00 35.15 N ATOM 771 CA LYS A 48 -6.519 1.707 5.456 1.00 35.51 C ATOM 772 C LYS A 48 -5.124 2.075 5.940 1.00 23.43 C ATOM 773 O LYS A 48 -4.956 2.576 7.052 1.00 15.12 O ATOM 774 CB LYS A 48 -6.835 0.266 5.863 1.00 41.32 C ATOM 775 CG LYS A 48 -8.256 -0.160 5.551 1.00 34.44 C ATOM 776 CD LYS A 48 -8.518 -1.581 6.027 1.00 34.23 C ATOM 777 CE LYS A 48 -9.923 -2.050 5.682 1.00 4.24 C ATOM 778 NZ LYS A 48 -10.967 -1.196 6.307 1.00 71.12 N ATOM 0 H LYS A 48 -6.806 1.014 3.496 1.00 35.15 H new ATOM 0 HA LYS A 48 -7.245 2.374 5.921 1.00 35.51 H new ATOM 0 HB2 LYS A 48 -6.144 -0.406 5.353 1.00 41.32 H new ATOM 0 HB3 LYS A 48 -6.658 0.153 6.933 1.00 41.32 H new ATOM 0 HG2 LYS A 48 -8.957 0.523 6.031 1.00 34.44 H new ATOM 0 HG3 LYS A 48 -8.431 -0.095 4.477 1.00 34.44 H new ATOM 0 HD2 LYS A 48 -7.790 -2.254 5.574 1.00 34.23 H new ATOM 0 HD3 LYS A 48 -8.373 -1.634 7.106 1.00 34.23 H new ATOM 0 HE2 LYS A 48 -10.051 -2.044 4.600 1.00 4.24 H new ATOM 0 HE3 LYS A 48 -10.052 -3.080 6.013 1.00 4.24 H new ATOM 0 HZ1 LYS A 48 -11.900 -1.635 6.174 1.00 71.12 H new ATOM 0 HZ2 LYS A 48 -10.772 -1.098 7.324 1.00 71.12 H new ATOM 0 HZ3 LYS A 48 -10.960 -0.257 5.861 1.00 71.12 H new ATOM 792 N ALA A 49 -4.128 1.815 5.101 1.00 53.35 N ATOM 793 CA ALA A 49 -2.748 2.137 5.432 1.00 50.13 C ATOM 794 C ALA A 49 -2.588 3.632 5.667 1.00 60.51 C ATOM 795 O ALA A 49 -2.128 4.054 6.729 1.00 41.12 O ATOM 796 CB ALA A 49 -1.811 1.669 4.330 1.00 51.41 C ATOM 0 H ALA A 49 -4.252 1.382 4.186 1.00 53.35 H new ATOM 0 HA ALA A 49 -2.486 1.614 6.352 1.00 50.13 H new ATOM 0 HB1 ALA A 49 -0.784 1.919 4.595 1.00 51.41 H new ATOM 0 HB2 ALA A 49 -1.902 0.590 4.209 1.00 51.41 H new ATOM 0 HB3 ALA A 49 -2.074 2.163 3.395 1.00 51.41 H new ATOM 802 N LYS A 50 -2.998 4.429 4.686 1.00 62.35 N ATOM 803 CA LYS A 50 -2.920 5.881 4.798 1.00 13.25 C ATOM 804 C LYS A 50 -3.760 6.375 5.968 1.00 10.34 C ATOM 805 O LYS A 50 -3.356 7.291 6.684 1.00 34.30 O ATOM 806 CB LYS A 50 -3.382 6.557 3.508 1.00 21.22 C ATOM 807 CG LYS A 50 -2.430 6.373 2.340 1.00 52.03 C ATOM 808 CD LYS A 50 -2.952 7.074 1.097 1.00 63.13 C ATOM 809 CE LYS A 50 -1.984 6.950 -0.066 1.00 32.55 C ATOM 810 NZ LYS A 50 -2.586 7.438 -1.335 1.00 41.24 N ATOM 0 H LYS A 50 -3.388 4.094 3.805 1.00 62.35 H new ATOM 0 HA LYS A 50 -1.877 6.144 4.974 1.00 13.25 H new ATOM 0 HB2 LYS A 50 -4.360 6.161 3.233 1.00 21.22 H new ATOM 0 HB3 LYS A 50 -3.510 7.623 3.694 1.00 21.22 H new ATOM 0 HG2 LYS A 50 -1.448 6.769 2.600 1.00 52.03 H new ATOM 0 HG3 LYS A 50 -2.301 5.310 2.135 1.00 52.03 H new ATOM 0 HD2 LYS A 50 -3.915 6.647 0.816 1.00 63.13 H new ATOM 0 HD3 LYS A 50 -3.122 8.128 1.318 1.00 63.13 H new ATOM 0 HE2 LYS A 50 -1.080 7.519 0.151 1.00 32.55 H new ATOM 0 HE3 LYS A 50 -1.685 5.908 -0.182 1.00 32.55 H new ATOM 0 HZ1 LYS A 50 -2.003 7.126 -2.138 1.00 41.24 H new ATOM 0 HZ2 LYS A 50 -3.547 7.052 -1.434 1.00 41.24 H new ATOM 0 HZ3 LYS A 50 -2.630 8.477 -1.322 1.00 41.24 H new ATOM 824 N GLU A 51 -4.920 5.757 6.157 1.00 35.33 N ATOM 825 CA GLU A 51 -5.801 6.102 7.265 1.00 41.31 C ATOM 826 C GLU A 51 -5.076 5.932 8.597 1.00 22.54 C ATOM 827 O GLU A 51 -5.038 6.849 9.418 1.00 72.05 O ATOM 828 CB GLU A 51 -7.045 5.214 7.243 1.00 74.31 C ATOM 829 CG GLU A 51 -8.078 5.593 8.289 1.00 25.41 C ATOM 830 CD GLU A 51 -9.138 4.530 8.474 1.00 41.51 C ATOM 831 OE1 GLU A 51 -9.941 4.312 7.545 1.00 71.22 O ATOM 832 OE2 GLU A 51 -9.165 3.899 9.554 1.00 61.01 O ATOM 0 H GLU A 51 -5.273 5.013 5.555 1.00 35.33 H new ATOM 0 HA GLU A 51 -6.099 7.145 7.155 1.00 41.31 H new ATOM 0 HB2 GLU A 51 -7.503 5.268 6.255 1.00 74.31 H new ATOM 0 HB3 GLU A 51 -6.745 4.178 7.399 1.00 74.31 H new ATOM 0 HG2 GLU A 51 -7.577 5.771 9.241 1.00 25.41 H new ATOM 0 HG3 GLU A 51 -8.555 6.530 8.000 1.00 25.41 H new ATOM 839 N HIS A 52 -4.476 4.761 8.783 1.00 40.44 N ATOM 840 CA HIS A 52 -3.798 4.426 10.031 1.00 73.52 C ATOM 841 C HIS A 52 -2.553 5.287 10.230 1.00 42.35 C ATOM 842 O HIS A 52 -2.286 5.759 11.334 1.00 40.14 O ATOM 843 CB HIS A 52 -3.418 2.938 10.046 1.00 74.01 C ATOM 844 CG HIS A 52 -2.885 2.457 11.365 1.00 71.44 C ATOM 845 ND1 HIS A 52 -3.616 1.676 12.234 1.00 43.13 N ATOM 846 CD2 HIS A 52 -1.682 2.646 11.960 1.00 13.54 C ATOM 847 CE1 HIS A 52 -2.890 1.411 13.303 1.00 13.41 C ATOM 848 NE2 HIS A 52 -1.712 1.985 13.162 1.00 1.10 N ATOM 0 H HIS A 52 -4.445 4.023 8.080 1.00 40.44 H new ATOM 0 HA HIS A 52 -4.485 4.627 10.853 1.00 73.52 H new ATOM 0 HB2 HIS A 52 -4.295 2.347 9.783 1.00 74.01 H new ATOM 0 HB3 HIS A 52 -2.669 2.757 9.275 1.00 74.01 H new ATOM 0 HD2 HIS A 52 -0.853 3.212 11.562 1.00 13.54 H new ATOM 0 HE1 HIS A 52 -3.208 0.823 14.151 1.00 13.41 H new ATOM 0 HE2 HIS A 52 -0.948 1.944 13.836 1.00 1.10 H new ATOM 857 N LEU A 53 -1.793 5.487 9.158 1.00 1.21 N ATOM 858 CA LEU A 53 -0.535 6.227 9.238 1.00 22.40 C ATOM 859 C LEU A 53 -0.771 7.716 9.494 1.00 73.21 C ATOM 860 O LEU A 53 0.132 8.428 9.935 1.00 1.41 O ATOM 861 CB LEU A 53 0.280 6.034 7.955 1.00 72.42 C ATOM 862 CG LEU A 53 0.669 4.586 7.637 1.00 11.53 C ATOM 863 CD1 LEU A 53 1.446 4.514 6.333 1.00 1.33 C ATOM 864 CD2 LEU A 53 1.474 3.983 8.777 1.00 63.35 C ATOM 0 H LEU A 53 -2.024 5.148 8.224 1.00 1.21 H new ATOM 0 HA LEU A 53 0.028 5.829 10.082 1.00 22.40 H new ATOM 0 HB2 LEU A 53 -0.293 6.431 7.117 1.00 72.42 H new ATOM 0 HB3 LEU A 53 1.190 6.629 8.029 1.00 72.42 H new ATOM 0 HG LEU A 53 -0.245 4.004 7.522 1.00 11.53 H new ATOM 0 HD11 LEU A 53 1.713 3.478 6.125 1.00 1.33 H new ATOM 0 HD12 LEU A 53 0.830 4.900 5.521 1.00 1.33 H new ATOM 0 HD13 LEU A 53 2.353 5.112 6.416 1.00 1.33 H new ATOM 0 HD21 LEU A 53 1.740 2.955 8.531 1.00 63.35 H new ATOM 0 HD22 LEU A 53 2.382 4.566 8.929 1.00 63.35 H new ATOM 0 HD23 LEU A 53 0.878 3.995 9.689 1.00 63.35 H new ATOM 876 N GLY A 54 -1.981 8.183 9.212 1.00 54.24 N ATOM 877 CA GLY A 54 -2.318 9.572 9.466 1.00 51.53 C ATOM 878 C GLY A 54 -2.468 10.370 8.188 1.00 65.25 C ATOM 879 O GLY A 54 -1.696 11.291 7.927 1.00 30.33 O ATOM 0 H GLY A 54 -2.735 7.625 8.812 1.00 54.24 H new ATOM 0 HA2 GLY A 54 -3.248 9.620 10.033 1.00 51.53 H new ATOM 0 HA3 GLY A 54 -1.543 10.024 10.085 1.00 51.53 H new ATOM 883 N GLY A 55 -3.453 10.006 7.384 1.00 31.13 N ATOM 884 CA GLY A 55 -3.685 10.700 6.135 1.00 61.22 C ATOM 885 C GLY A 55 -4.679 11.832 6.284 1.00 32.44 C ATOM 886 O GLY A 55 -5.383 11.915 7.292 1.00 2.22 O ATOM 0 H GLY A 55 -4.099 9.240 7.574 1.00 31.13 H new ATOM 0 HA2 GLY A 55 -2.741 11.095 5.760 1.00 61.22 H new ATOM 0 HA3 GLY A 55 -4.052 9.993 5.391 1.00 61.22 H new ATOM 890 N LEU A 56 -4.719 12.698 5.274 1.00 33.02 N ATOM 891 CA LEU A 56 -5.636 13.837 5.236 1.00 21.21 C ATOM 892 C LEU A 56 -5.281 14.869 6.302 1.00 72.25 C ATOM 893 O LEU A 56 -5.854 14.889 7.394 1.00 23.43 O ATOM 894 CB LEU A 56 -7.096 13.397 5.381 1.00 71.02 C ATOM 895 CG LEU A 56 -7.620 12.472 4.281 1.00 2.14 C ATOM 896 CD1 LEU A 56 -9.075 12.118 4.541 1.00 35.41 C ATOM 897 CD2 LEU A 56 -7.461 13.119 2.912 1.00 44.11 C ATOM 0 H LEU A 56 -4.114 12.630 4.455 1.00 33.02 H new ATOM 0 HA LEU A 56 -5.524 14.302 4.257 1.00 21.21 H new ATOM 0 HB2 LEU A 56 -7.211 12.893 6.340 1.00 71.02 H new ATOM 0 HB3 LEU A 56 -7.724 14.288 5.412 1.00 71.02 H new ATOM 0 HG LEU A 56 -7.032 11.554 4.291 1.00 2.14 H new ATOM 0 HD11 LEU A 56 -9.436 11.459 3.751 1.00 35.41 H new ATOM 0 HD12 LEU A 56 -9.160 11.612 5.503 1.00 35.41 H new ATOM 0 HD13 LEU A 56 -9.674 13.029 4.556 1.00 35.41 H new ATOM 0 HD21 LEU A 56 -7.840 12.444 2.144 1.00 44.11 H new ATOM 0 HD22 LEU A 56 -8.022 14.053 2.883 1.00 44.11 H new ATOM 0 HD23 LEU A 56 -6.407 13.324 2.727 1.00 44.11 H new ATOM 909 N GLU A 57 -4.311 15.708 5.978 1.00 14.33 N ATOM 910 CA GLU A 57 -3.869 16.774 6.868 1.00 3.22 C ATOM 911 C GLU A 57 -4.225 18.125 6.236 1.00 4.22 C ATOM 912 O GLU A 57 -5.362 18.329 5.807 1.00 4.24 O ATOM 913 CB GLU A 57 -2.359 16.651 7.083 1.00 12.21 C ATOM 914 CG GLU A 57 -1.828 17.450 8.261 1.00 41.24 C ATOM 915 CD GLU A 57 -0.449 18.002 7.993 1.00 23.10 C ATOM 916 OE1 GLU A 57 0.538 17.255 8.141 1.00 64.55 O ATOM 917 OE2 GLU A 57 -0.355 19.188 7.617 1.00 72.22 O ATOM 0 H GLU A 57 -3.807 15.671 5.092 1.00 14.33 H new ATOM 0 HA GLU A 57 -4.364 16.698 7.836 1.00 3.22 H new ATOM 0 HB2 GLU A 57 -2.109 15.600 7.230 1.00 12.21 H new ATOM 0 HB3 GLU A 57 -1.847 16.977 6.178 1.00 12.21 H new ATOM 0 HG2 GLU A 57 -2.511 18.271 8.480 1.00 41.24 H new ATOM 0 HG3 GLU A 57 -1.799 16.815 9.146 1.00 41.24 H new ATOM 924 N HIS A 58 -3.264 19.047 6.172 1.00 3.13 N ATOM 925 CA HIS A 58 -3.458 20.292 5.433 1.00 31.15 C ATOM 926 C HIS A 58 -3.483 19.993 3.944 1.00 43.21 C ATOM 927 O HIS A 58 -4.185 20.644 3.172 1.00 13.24 O ATOM 928 CB HIS A 58 -2.354 21.309 5.746 1.00 43.12 C ATOM 929 CG HIS A 58 -2.536 22.019 7.055 1.00 64.00 C ATOM 930 ND1 HIS A 58 -3.200 23.222 7.170 1.00 52.50 N ATOM 931 CD2 HIS A 58 -2.125 21.699 8.304 1.00 0.14 C ATOM 932 CE1 HIS A 58 -3.187 23.610 8.432 1.00 20.25 C ATOM 933 NE2 HIS A 58 -2.542 22.704 9.142 1.00 40.31 N ATOM 0 H HIS A 58 -2.352 18.956 6.619 1.00 3.13 H new ATOM 0 HA HIS A 58 -4.408 20.730 5.740 1.00 31.15 H new ATOM 0 HB2 HIS A 58 -1.392 20.796 5.752 1.00 43.12 H new ATOM 0 HB3 HIS A 58 -2.316 22.048 4.945 1.00 43.12 H new ATOM 0 HD2 HIS A 58 -1.571 20.817 8.589 1.00 0.14 H new ATOM 0 HE1 HIS A 58 -3.630 24.516 8.818 1.00 20.25 H new ATOM 0 HE2 HIS A 58 -2.380 22.744 10.148 1.00 40.31 H new ATOM 942 N HIS A 59 -2.718 18.983 3.557 1.00 44.23 N ATOM 943 CA HIS A 59 -2.695 18.520 2.183 1.00 1.51 C ATOM 944 C HIS A 59 -3.766 17.452 1.984 1.00 23.12 C ATOM 945 O HIS A 59 -3.576 16.295 2.358 1.00 43.31 O ATOM 946 CB HIS A 59 -1.310 17.963 1.837 1.00 30.54 C ATOM 947 CG HIS A 59 -1.201 17.434 0.442 1.00 20.23 C ATOM 948 ND1 HIS A 59 -0.892 16.122 0.154 1.00 23.11 N ATOM 949 CD2 HIS A 59 -1.359 18.051 -0.752 1.00 74.51 C ATOM 950 CE1 HIS A 59 -0.861 15.956 -1.153 1.00 31.15 C ATOM 951 NE2 HIS A 59 -1.142 17.111 -1.726 1.00 23.24 N ATOM 0 H HIS A 59 -2.101 18.466 4.184 1.00 44.23 H new ATOM 0 HA HIS A 59 -2.904 19.358 1.518 1.00 1.51 H new ATOM 0 HB2 HIS A 59 -0.568 18.749 1.976 1.00 30.54 H new ATOM 0 HB3 HIS A 59 -1.064 17.165 2.538 1.00 30.54 H new ATOM 0 HD2 HIS A 59 -1.609 19.090 -0.908 1.00 74.51 H new ATOM 0 HE1 HIS A 59 -0.643 15.032 -1.668 1.00 31.15 H new ATOM 0 HE2 HIS A 59 -1.190 17.277 -2.731 1.00 23.24 H new ATOM 960 N HIS A 60 -4.900 17.848 1.422 1.00 22.45 N ATOM 961 CA HIS A 60 -5.997 16.915 1.186 1.00 53.32 C ATOM 962 C HIS A 60 -6.907 17.397 0.058 1.00 33.43 C ATOM 963 O HIS A 60 -7.930 18.032 0.292 1.00 33.45 O ATOM 964 CB HIS A 60 -6.804 16.647 2.481 1.00 53.44 C ATOM 965 CG HIS A 60 -7.384 17.862 3.174 1.00 54.31 C ATOM 966 ND1 HIS A 60 -7.339 19.184 2.869 1.00 53.21 N flip ATOM 967 CD2 HIS A 60 -8.125 17.776 4.334 1.00 41.14 C flip ATOM 968 CE1 HIS A 60 -8.049 19.857 3.832 1.00 72.44 C flip ATOM 969 NE2 HIS A 60 -8.512 18.981 4.701 1.00 63.23 N flip ATOM 0 H HIS A 60 -5.086 18.805 1.121 1.00 22.45 H new ATOM 0 HA HIS A 60 -5.555 15.969 0.873 1.00 53.32 H new ATOM 0 HB2 HIS A 60 -7.622 15.968 2.240 1.00 53.44 H new ATOM 0 HB3 HIS A 60 -6.156 16.128 3.187 1.00 53.44 H new ATOM 0 HD2 HIS A 60 -8.353 16.861 4.861 1.00 41.14 H new ATOM 0 HE1 HIS A 60 -8.202 20.925 3.871 1.00 72.44 H new ATOM 0 HE2 HIS A 60 -9.077 19.200 5.522 1.00 63.23 H new ATOM 978 N HIS A 61 -6.518 17.110 -1.175 1.00 4.11 N ATOM 979 CA HIS A 61 -7.324 17.493 -2.325 1.00 14.25 C ATOM 980 C HIS A 61 -8.253 16.360 -2.734 1.00 23.31 C ATOM 981 O HIS A 61 -7.813 15.311 -3.207 1.00 62.21 O ATOM 982 CB HIS A 61 -6.445 17.920 -3.500 1.00 63.40 C ATOM 983 CG HIS A 61 -6.011 19.348 -3.414 1.00 71.34 C ATOM 984 ND1 HIS A 61 -4.701 19.757 -3.547 1.00 63.44 N ATOM 985 CD2 HIS A 61 -6.737 20.474 -3.216 1.00 34.04 C ATOM 986 CE1 HIS A 61 -4.642 21.073 -3.428 1.00 75.31 C ATOM 987 NE2 HIS A 61 -5.864 21.528 -3.228 1.00 32.22 N ATOM 0 H HIS A 61 -5.655 16.617 -1.405 1.00 4.11 H new ATOM 0 HA HIS A 61 -7.933 18.349 -2.034 1.00 14.25 H new ATOM 0 HB2 HIS A 61 -5.564 17.280 -3.539 1.00 63.40 H new ATOM 0 HB3 HIS A 61 -6.992 17.767 -4.430 1.00 63.40 H new ATOM 0 HD2 HIS A 61 -7.806 20.530 -3.075 1.00 34.04 H new ATOM 0 HE1 HIS A 61 -3.746 21.673 -3.485 1.00 75.31 H new ATOM 0 HE2 HIS A 61 -6.118 22.508 -3.102 1.00 32.22 H new ATOM 996 N HIS A 62 -9.543 16.588 -2.541 1.00 15.25 N ATOM 997 CA HIS A 62 -10.554 15.577 -2.809 1.00 45.34 C ATOM 998 C HIS A 62 -10.904 15.541 -4.294 1.00 75.15 C ATOM 999 O HIS A 62 -11.825 16.225 -4.745 1.00 10.32 O ATOM 1000 CB HIS A 62 -11.803 15.862 -1.964 1.00 22.11 C ATOM 1001 CG HIS A 62 -12.874 14.815 -2.060 1.00 75.33 C ATOM 1002 ND1 HIS A 62 -12.888 13.679 -1.283 1.00 73.04 N ATOM 1003 CD2 HIS A 62 -13.987 14.757 -2.826 1.00 33.12 C ATOM 1004 CE1 HIS A 62 -13.961 12.966 -1.569 1.00 64.35 C ATOM 1005 NE2 HIS A 62 -14.645 13.598 -2.503 1.00 45.55 N ATOM 0 H HIS A 62 -9.917 17.472 -2.197 1.00 15.25 H new ATOM 0 HA HIS A 62 -10.157 14.599 -2.537 1.00 45.34 H new ATOM 0 HB2 HIS A 62 -11.504 15.963 -0.921 1.00 22.11 H new ATOM 0 HB3 HIS A 62 -12.222 16.821 -2.270 1.00 22.11 H new ATOM 0 HD2 HIS A 62 -14.300 15.488 -3.557 1.00 33.12 H new ATOM 0 HE1 HIS A 62 -14.233 12.024 -1.115 1.00 64.35 H new ATOM 0 HE2 HIS A 62 -15.520 13.277 -2.917 1.00 45.55 H new ATOM 1014 N HIS A 63 -10.142 14.765 -5.046 1.00 50.43 N ATOM 1015 CA HIS A 63 -10.370 14.592 -6.474 1.00 42.12 C ATOM 1016 C HIS A 63 -9.672 13.322 -6.930 1.00 25.45 C ATOM 1017 O HIS A 63 -8.784 12.853 -6.191 1.00 38.43 O ATOM 1018 CB HIS A 63 -9.854 15.800 -7.273 1.00 21.31 C ATOM 1019 CG HIS A 63 -8.358 15.902 -7.345 1.00 42.34 C ATOM 1020 ND1 HIS A 63 -7.455 16.390 -6.462 1.00 73.42 N flip ATOM 1021 CD2 HIS A 63 -7.629 15.475 -8.436 1.00 41.12 C flip ATOM 1022 CE1 HIS A 63 -6.214 16.247 -7.031 1.00 23.54 C flip ATOM 1023 NE2 HIS A 63 -6.346 15.692 -8.219 1.00 54.43 N flip ATOM 1024 OXT HIS A 63 -9.996 12.798 -8.011 1.00 38.43 O ATOM 0 H HIS A 63 -9.348 14.236 -4.686 1.00 50.43 H new ATOM 0 HA HIS A 63 -11.442 14.515 -6.655 1.00 42.12 H new ATOM 0 HB2 HIS A 63 -10.252 15.747 -8.286 1.00 21.31 H new ATOM 0 HB3 HIS A 63 -10.247 16.712 -6.824 1.00 21.31 H new ATOM 0 HD2 HIS A 63 -8.044 15.032 -9.329 1.00 41.12 H new ATOM 0 HE1 HIS A 63 -5.279 16.542 -6.578 1.00 23.54 H new ATOM 0 HE2 HIS A 63 -5.586 15.468 -8.861 1.00 54.43 H new TER 1033 HIS A 63