USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 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 39 HIS :FLIP no HE2:sc= -0.987 X(o=-0.76,f=-0.42) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc= -0.0019 F(o=-1.2,f=-0.42) USER MOD Set 1.3: A 53 GLN : amide:sc= 0.567 K(o=-0.42,f=-4!) USER MOD Set 2.1: A 11 ASN : amide:sc= -2.18 K(o=-2,f=-4.8!) USER MOD Set 2.2: A 28 SER OG : rot 38:sc= 0.168 USER MOD Set 3.1: A 15 TYR OH : rot 106:sc= 1.41 USER MOD Set 3.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -141:sc= 0.0279 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 12:sc= 0.22 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc=-0.00585 X(o=-0.0059,f=0) USER MOD Single : A 12 THR OG1 : rot -74:sc= 1.14 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.86 X(o=-1.9,f=-2.4!) USER MOD Single : A 22 HIS : no HE2:sc= -1.53 X(o=-1.5,f=-1.8) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.157 F(o=-0.9,f=-0.16) USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.00857) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.264 F(o=-2.1,f=-0.26) USER MOD Single : A 47 HIS : no HD1:sc= -0.869 X(o=-0.87,f=-1) USER MOD Single : A 48 LYS NZ :NH3+ 167:sc=-0.000394 (180deg=-0.15) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.846 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.453 -1.945 1.427 1.00 41.33 N ATOM 2 CA LYS A 1 3.752 -1.636 0.033 1.00 10.14 C ATOM 3 C LYS A 1 4.591 -2.741 -0.601 1.00 11.31 C ATOM 4 O LYS A 1 5.106 -3.619 0.092 1.00 15.41 O ATOM 5 CB LYS A 1 4.490 -0.299 -0.067 1.00 70.01 C ATOM 6 CG LYS A 1 4.028 0.565 -1.228 1.00 13.14 C ATOM 7 CD LYS A 1 4.628 1.959 -1.158 1.00 52.42 C ATOM 8 CE LYS A 1 6.071 1.970 -1.639 1.00 74.24 C ATOM 9 NZ LYS A 1 6.214 2.669 -2.946 1.00 64.14 N ATOM 0 H1 LYS A 1 2.478 -1.657 1.645 1.00 41.33 H new ATOM 0 H2 LYS A 1 3.556 -2.968 1.586 1.00 41.33 H new ATOM 0 H3 LYS A 1 4.112 -1.431 2.046 1.00 41.33 H new ATOM 0 HA LYS A 1 2.809 -1.565 -0.508 1.00 10.14 H new ATOM 0 HB2 LYS A 1 4.353 0.253 0.863 1.00 70.01 H new ATOM 0 HB3 LYS A 1 5.558 -0.490 -0.170 1.00 70.01 H new ATOM 0 HG2 LYS A 1 4.310 0.093 -2.169 1.00 13.14 H new ATOM 0 HG3 LYS A 1 2.940 0.635 -1.220 1.00 13.14 H new ATOM 0 HD2 LYS A 1 4.035 2.642 -1.766 1.00 52.42 H new ATOM 0 HD3 LYS A 1 4.583 2.325 -0.132 1.00 52.42 H new ATOM 0 HE2 LYS A 1 6.698 2.460 -0.894 1.00 74.24 H new ATOM 0 HE3 LYS A 1 6.430 0.945 -1.734 1.00 74.24 H new ATOM 0 HZ1 LYS A 1 7.212 2.655 -3.240 1.00 64.14 H new ATOM 0 HZ2 LYS A 1 5.635 2.187 -3.663 1.00 64.14 H new ATOM 0 HZ3 LYS A 1 5.895 3.654 -2.849 1.00 64.14 H new ATOM 23 N PHE A 2 4.726 -2.690 -1.922 1.00 30.30 N ATOM 24 CA PHE A 2 5.503 -3.687 -2.649 1.00 43.25 C ATOM 25 C PHE A 2 6.901 -3.162 -2.965 1.00 52.14 C ATOM 26 O PHE A 2 7.727 -3.870 -3.539 1.00 72.25 O ATOM 27 CB PHE A 2 4.788 -4.077 -3.945 1.00 11.44 C ATOM 28 CG PHE A 2 5.086 -3.157 -5.094 1.00 60.12 C ATOM 29 CD1 PHE A 2 4.235 -2.107 -5.397 1.00 54.05 C ATOM 30 CD2 PHE A 2 6.217 -3.343 -5.872 1.00 65.40 C ATOM 31 CE1 PHE A 2 4.506 -1.259 -6.454 1.00 42.35 C ATOM 32 CE2 PHE A 2 6.494 -2.498 -6.930 1.00 25.21 C ATOM 33 CZ PHE A 2 5.637 -1.455 -7.222 1.00 62.43 C ATOM 0 H PHE A 2 4.308 -1.969 -2.510 1.00 30.30 H new ATOM 0 HA PHE A 2 5.599 -4.569 -2.016 1.00 43.25 H new ATOM 0 HB2 PHE A 2 5.076 -5.092 -4.218 1.00 11.44 H new ATOM 0 HB3 PHE A 2 3.713 -4.088 -3.768 1.00 11.44 H new ATOM 0 HD1 PHE A 2 3.349 -1.949 -4.800 1.00 54.05 H new ATOM 0 HD2 PHE A 2 6.890 -4.158 -5.649 1.00 65.40 H new ATOM 0 HE1 PHE A 2 3.834 -0.444 -6.679 1.00 42.35 H new ATOM 0 HE2 PHE A 2 7.380 -2.653 -7.528 1.00 25.21 H new ATOM 0 HZ PHE A 2 5.851 -0.794 -8.049 1.00 62.43 H new ATOM 43 N GLY A 3 7.158 -1.914 -2.586 1.00 14.31 N ATOM 44 CA GLY A 3 8.455 -1.314 -2.837 1.00 50.13 C ATOM 45 C GLY A 3 9.574 -2.337 -2.850 1.00 53.43 C ATOM 46 O GLY A 3 9.642 -3.203 -1.980 1.00 4.04 O ATOM 0 H GLY A 3 6.491 -1.308 -2.109 1.00 14.31 H new ATOM 0 HA2 GLY A 3 8.432 -0.793 -3.794 1.00 50.13 H new ATOM 0 HA3 GLY A 3 8.660 -0.565 -2.072 1.00 50.13 H new ATOM 50 N GLY A 4 10.453 -2.237 -3.843 1.00 20.32 N ATOM 51 CA GLY A 4 11.561 -3.168 -3.948 1.00 61.51 C ATOM 52 C GLY A 4 12.908 -2.477 -3.873 1.00 62.44 C ATOM 53 O GLY A 4 12.979 -1.258 -3.729 1.00 3.41 O ATOM 0 H GLY A 4 10.417 -1.528 -4.576 1.00 20.32 H new ATOM 0 HA2 GLY A 4 11.489 -3.905 -3.148 1.00 61.51 H new ATOM 0 HA3 GLY A 4 11.487 -3.711 -4.890 1.00 61.51 H new ATOM 57 N GLU A 5 13.979 -3.259 -3.971 1.00 30.35 N ATOM 58 CA GLU A 5 15.330 -2.714 -3.910 1.00 60.13 C ATOM 59 C GLU A 5 16.034 -2.854 -5.257 1.00 72.41 C ATOM 60 O GLU A 5 15.730 -3.756 -6.039 1.00 34.14 O ATOM 61 CB GLU A 5 16.141 -3.421 -2.823 1.00 22.15 C ATOM 62 CG GLU A 5 15.360 -3.664 -1.542 1.00 62.51 C ATOM 63 CD GLU A 5 15.032 -5.129 -1.328 1.00 60.44 C ATOM 64 OE1 GLU A 5 14.366 -5.721 -2.204 1.00 22.43 O ATOM 65 OE2 GLU A 5 15.440 -5.684 -0.287 1.00 4.33 O ATOM 0 H GLU A 5 13.937 -4.271 -4.093 1.00 30.35 H new ATOM 0 HA GLU A 5 15.256 -1.654 -3.666 1.00 60.13 H new ATOM 0 HB2 GLU A 5 16.495 -4.377 -3.209 1.00 22.15 H new ATOM 0 HB3 GLU A 5 17.023 -2.823 -2.593 1.00 22.15 H new ATOM 0 HG2 GLU A 5 15.938 -3.297 -0.694 1.00 62.51 H new ATOM 0 HG3 GLU A 5 14.435 -3.089 -1.570 1.00 62.51 H new ATOM 72 N CYS A 6 16.976 -1.956 -5.522 1.00 0.40 N ATOM 73 CA CYS A 6 17.723 -1.977 -6.774 1.00 4.34 C ATOM 74 C CYS A 6 19.221 -2.110 -6.511 1.00 13.21 C ATOM 75 O CYS A 6 19.750 -1.523 -5.567 1.00 64.41 O ATOM 76 CB CYS A 6 17.447 -0.705 -7.578 1.00 73.35 C ATOM 77 SG CYS A 6 18.134 -0.729 -9.265 1.00 71.04 S ATOM 0 H CYS A 6 17.241 -1.204 -4.886 1.00 0.40 H new ATOM 0 HA CYS A 6 17.394 -2.842 -7.350 1.00 4.34 H new ATOM 0 HB2 CYS A 6 16.369 -0.552 -7.638 1.00 73.35 H new ATOM 0 HB3 CYS A 6 17.860 0.149 -7.041 1.00 73.35 H new ATOM 82 N SER A 7 19.897 -2.885 -7.353 1.00 11.31 N ATOM 83 CA SER A 7 21.332 -3.098 -7.210 1.00 64.12 C ATOM 84 C SER A 7 22.114 -2.170 -8.135 1.00 1.44 C ATOM 85 O SER A 7 21.605 -1.727 -9.165 1.00 15.31 O ATOM 86 CB SER A 7 21.686 -4.555 -7.515 1.00 35.22 C ATOM 87 OG SER A 7 22.243 -5.193 -6.379 1.00 35.23 O ATOM 0 H SER A 7 19.474 -3.376 -8.141 1.00 11.31 H new ATOM 0 HA SER A 7 21.606 -2.872 -6.180 1.00 64.12 H new ATOM 0 HB2 SER A 7 20.792 -5.090 -7.835 1.00 35.22 H new ATOM 0 HB3 SER A 7 22.395 -4.595 -8.342 1.00 35.22 H new ATOM 0 HG SER A 7 22.112 -4.628 -5.589 1.00 35.23 H new ATOM 93 N LEU A 8 23.355 -1.879 -7.759 1.00 13.30 N ATOM 94 CA LEU A 8 24.209 -1.003 -8.553 1.00 50.42 C ATOM 95 C LEU A 8 24.834 -1.762 -9.719 1.00 22.32 C ATOM 96 O LEU A 8 24.719 -1.353 -10.874 1.00 45.22 O ATOM 97 CB LEU A 8 25.307 -0.397 -7.677 1.00 13.20 C ATOM 98 CG LEU A 8 26.410 0.364 -8.413 1.00 70.14 C ATOM 99 CD1 LEU A 8 25.831 1.143 -9.584 1.00 62.45 C ATOM 100 CD2 LEU A 8 27.142 1.297 -7.460 1.00 23.11 C ATOM 0 H LEU A 8 23.792 -2.237 -6.910 1.00 13.30 H new ATOM 0 HA LEU A 8 23.590 -0.201 -8.956 1.00 50.42 H new ATOM 0 HB2 LEU A 8 24.841 0.281 -6.962 1.00 13.20 H new ATOM 0 HB3 LEU A 8 25.769 -1.199 -7.101 1.00 13.20 H new ATOM 0 HG LEU A 8 27.126 -0.360 -8.803 1.00 70.14 H new ATOM 0 HD11 LEU A 8 26.631 1.678 -10.096 1.00 62.45 H new ATOM 0 HD12 LEU A 8 25.353 0.453 -10.279 1.00 62.45 H new ATOM 0 HD13 LEU A 8 25.094 1.857 -9.217 1.00 62.45 H new ATOM 0 HD21 LEU A 8 27.923 1.830 -8.001 1.00 23.11 H new ATOM 0 HD22 LEU A 8 26.437 2.015 -7.040 1.00 23.11 H new ATOM 0 HD23 LEU A 8 27.591 0.716 -6.655 1.00 23.11 H new ATOM 112 N LYS A 9 25.495 -2.873 -9.408 1.00 54.33 N ATOM 113 CA LYS A 9 26.136 -3.693 -10.429 1.00 74.11 C ATOM 114 C LYS A 9 25.160 -4.722 -10.992 1.00 2.20 C ATOM 115 O LYS A 9 25.084 -4.921 -12.205 1.00 31.12 O ATOM 116 CB LYS A 9 27.361 -4.401 -9.848 1.00 24.41 C ATOM 117 CG LYS A 9 28.660 -3.643 -10.062 1.00 21.43 C ATOM 118 CD LYS A 9 28.744 -2.417 -9.169 1.00 15.05 C ATOM 119 CE LYS A 9 29.932 -2.496 -8.222 1.00 75.41 C ATOM 120 NZ LYS A 9 31.222 -2.279 -8.932 1.00 41.35 N ATOM 0 H LYS A 9 25.600 -3.226 -8.457 1.00 54.33 H new ATOM 0 HA LYS A 9 26.453 -3.038 -11.240 1.00 74.11 H new ATOM 0 HB2 LYS A 9 27.210 -4.552 -8.779 1.00 24.41 H new ATOM 0 HB3 LYS A 9 27.448 -5.389 -10.300 1.00 24.41 H new ATOM 0 HG2 LYS A 9 29.504 -4.301 -9.858 1.00 21.43 H new ATOM 0 HG3 LYS A 9 28.738 -3.340 -11.106 1.00 21.43 H new ATOM 0 HD2 LYS A 9 28.828 -1.522 -9.785 1.00 15.05 H new ATOM 0 HD3 LYS A 9 27.824 -2.322 -8.593 1.00 15.05 H new ATOM 0 HE2 LYS A 9 29.820 -1.749 -7.436 1.00 75.41 H new ATOM 0 HE3 LYS A 9 29.945 -3.471 -7.736 1.00 75.41 H new ATOM 0 HZ1 LYS A 9 32.007 -2.341 -8.252 1.00 41.35 H new ATOM 0 HZ2 LYS A 9 31.341 -3.007 -9.666 1.00 41.35 H new ATOM 0 HZ3 LYS A 9 31.221 -1.338 -9.375 1.00 41.35 H new ATOM 134 N HIS A 10 24.415 -5.372 -10.104 1.00 11.02 N ATOM 135 CA HIS A 10 23.442 -6.379 -10.513 1.00 22.01 C ATOM 136 C HIS A 10 22.085 -5.741 -10.794 1.00 42.02 C ATOM 137 O HIS A 10 21.056 -6.414 -10.770 1.00 55.31 O ATOM 138 CB HIS A 10 23.301 -7.451 -9.432 1.00 13.33 C ATOM 139 CG HIS A 10 24.612 -7.971 -8.929 1.00 20.11 C ATOM 140 ND1 HIS A 10 25.229 -9.088 -9.451 1.00 74.34 N ATOM 141 CD2 HIS A 10 25.426 -7.519 -7.946 1.00 35.32 C ATOM 142 CE1 HIS A 10 26.364 -9.302 -8.810 1.00 72.34 C ATOM 143 NE2 HIS A 10 26.507 -8.364 -7.892 1.00 40.20 N ATOM 0 H HIS A 10 24.466 -5.220 -9.097 1.00 11.02 H new ATOM 0 HA HIS A 10 23.802 -6.844 -11.431 1.00 22.01 H new ATOM 0 HB2 HIS A 10 22.738 -7.039 -8.595 1.00 13.33 H new ATOM 0 HB3 HIS A 10 22.719 -8.282 -9.830 1.00 13.33 H new ATOM 0 HD2 HIS A 10 25.257 -6.655 -7.321 1.00 35.32 H new ATOM 0 HE1 HIS A 10 27.057 -10.107 -9.004 1.00 72.34 H new ATOM 0 HE2 HIS A 10 27.293 -8.281 -7.247 1.00 40.20 H new ATOM 151 N ASN A 11 22.093 -4.439 -11.060 1.00 14.31 N ATOM 152 CA ASN A 11 20.862 -3.710 -11.344 1.00 51.32 C ATOM 153 C ASN A 11 19.684 -4.668 -11.493 1.00 41.13 C ATOM 154 O ASN A 11 19.327 -5.064 -12.604 1.00 3.24 O ATOM 155 CB ASN A 11 21.021 -2.877 -12.618 1.00 14.11 C ATOM 156 CG ASN A 11 19.849 -1.942 -12.847 1.00 10.31 C ATOM 157 OD1 ASN A 11 19.527 -1.112 -11.996 1.00 71.21 O ATOM 158 ND2 ASN A 11 19.205 -2.072 -14.001 1.00 0.00 N ATOM 0 H ASN A 11 22.937 -3.867 -11.085 1.00 14.31 H new ATOM 0 HA ASN A 11 20.661 -3.044 -10.505 1.00 51.32 H new ATOM 0 HB2 ASN A 11 21.940 -2.295 -12.556 1.00 14.11 H new ATOM 0 HB3 ASN A 11 21.123 -3.544 -13.474 1.00 14.11 H new ATOM 0 HD21 ASN A 11 18.409 -1.470 -14.211 1.00 0.00 H new ATOM 0 HD22 ASN A 11 19.507 -2.774 -14.677 1.00 0.00 H new ATOM 165 N THR A 12 19.082 -5.037 -10.367 1.00 24.32 N ATOM 166 CA THR A 12 17.945 -5.949 -10.371 1.00 64.10 C ATOM 167 C THR A 12 16.795 -5.397 -9.537 1.00 21.33 C ATOM 168 O THR A 12 16.983 -4.491 -8.725 1.00 15.32 O ATOM 169 CB THR A 12 18.337 -7.337 -9.831 1.00 33.53 C ATOM 170 OG1 THR A 12 19.363 -7.207 -8.841 1.00 44.43 O ATOM 171 CG2 THR A 12 18.822 -8.239 -10.956 1.00 34.10 C ATOM 0 H THR A 12 19.363 -4.718 -9.440 1.00 24.32 H new ATOM 0 HA THR A 12 17.623 -6.049 -11.407 1.00 64.10 H new ATOM 0 HB THR A 12 17.453 -7.789 -9.380 1.00 33.53 H new ATOM 0 HG1 THR A 12 20.215 -6.997 -9.278 1.00 44.43 H new ATOM 0 HG21 THR A 12 19.093 -9.214 -10.550 1.00 34.10 H new ATOM 0 HG22 THR A 12 18.028 -8.361 -11.693 1.00 34.10 H new ATOM 0 HG23 THR A 12 19.693 -7.790 -11.433 1.00 34.10 H new ATOM 179 N CYS A 13 15.604 -5.950 -9.741 1.00 0.11 N ATOM 180 CA CYS A 13 14.422 -5.514 -9.007 1.00 41.44 C ATOM 181 C CYS A 13 13.846 -6.656 -8.175 1.00 42.41 C ATOM 182 O CYS A 13 13.569 -7.738 -8.693 1.00 33.25 O ATOM 183 CB CYS A 13 13.361 -4.988 -9.976 1.00 14.35 C ATOM 184 SG CYS A 13 13.401 -3.182 -10.214 1.00 63.24 S ATOM 0 H CYS A 13 15.432 -6.701 -10.409 1.00 0.11 H new ATOM 0 HA CYS A 13 14.719 -4.711 -8.332 1.00 41.44 H new ATOM 0 HB2 CYS A 13 13.494 -5.474 -10.942 1.00 14.35 H new ATOM 0 HB3 CYS A 13 12.375 -5.274 -9.609 1.00 14.35 H new ATOM 189 N THR A 14 13.668 -6.407 -6.881 1.00 43.53 N ATOM 190 CA THR A 14 13.127 -7.413 -5.977 1.00 14.44 C ATOM 191 C THR A 14 11.989 -6.842 -5.137 1.00 45.20 C ATOM 192 O THR A 14 12.200 -5.954 -4.310 1.00 63.23 O ATOM 193 CB THR A 14 14.214 -7.968 -5.038 1.00 3.33 C ATOM 194 OG1 THR A 14 15.361 -8.366 -5.797 1.00 51.35 O ATOM 195 CG2 THR A 14 13.689 -9.154 -4.243 1.00 63.02 C ATOM 0 H THR A 14 13.891 -5.517 -6.436 1.00 43.53 H new ATOM 0 HA THR A 14 12.746 -8.224 -6.598 1.00 14.44 H new ATOM 0 HB THR A 14 14.497 -7.180 -4.340 1.00 3.33 H new ATOM 0 HG1 THR A 14 16.048 -8.716 -5.192 1.00 51.35 H new ATOM 0 HG21 THR A 14 14.475 -9.529 -3.587 1.00 63.02 H new ATOM 0 HG22 THR A 14 12.834 -8.840 -3.643 1.00 63.02 H new ATOM 0 HG23 THR A 14 13.381 -9.944 -4.928 1.00 63.02 H new ATOM 203 N TYR A 15 10.784 -7.357 -5.354 1.00 4.23 N ATOM 204 CA TYR A 15 9.613 -6.897 -4.618 1.00 10.34 C ATOM 205 C TYR A 15 8.847 -8.074 -4.021 1.00 41.25 C ATOM 206 O TYR A 15 9.093 -9.230 -4.369 1.00 12.22 O ATOM 207 CB TYR A 15 8.694 -6.088 -5.534 1.00 51.43 C ATOM 208 CG TYR A 15 7.964 -6.930 -6.556 1.00 43.34 C ATOM 209 CD1 TYR A 15 6.629 -7.271 -6.379 1.00 1.14 C ATOM 210 CD2 TYR A 15 8.610 -7.385 -7.699 1.00 40.02 C ATOM 211 CE1 TYR A 15 5.958 -8.041 -7.309 1.00 45.34 C ATOM 212 CE2 TYR A 15 7.947 -8.154 -8.636 1.00 0.11 C ATOM 213 CZ TYR A 15 6.622 -8.479 -8.436 1.00 74.35 C ATOM 214 OH TYR A 15 5.958 -9.246 -9.367 1.00 30.24 O ATOM 0 H TYR A 15 10.593 -8.093 -6.034 1.00 4.23 H new ATOM 0 HA TYR A 15 9.956 -6.259 -3.803 1.00 10.34 H new ATOM 0 HB2 TYR A 15 7.963 -5.557 -4.924 1.00 51.43 H new ATOM 0 HB3 TYR A 15 9.285 -5.333 -6.053 1.00 51.43 H new ATOM 0 HD1 TYR A 15 6.106 -6.928 -5.498 1.00 1.14 H new ATOM 0 HD2 TYR A 15 9.648 -7.133 -7.858 1.00 40.02 H new ATOM 0 HE1 TYR A 15 4.921 -8.298 -7.155 1.00 45.34 H new ATOM 0 HE2 TYR A 15 8.463 -8.498 -9.520 1.00 0.11 H new ATOM 0 HH TYR A 15 5.761 -8.702 -10.158 1.00 30.24 H new ATOM 224 N LEU A 16 7.917 -7.771 -3.122 1.00 62.53 N ATOM 225 CA LEU A 16 7.113 -8.803 -2.477 1.00 31.32 C ATOM 226 C LEU A 16 5.624 -8.523 -2.653 1.00 40.01 C ATOM 227 O LEU A 16 5.147 -7.429 -2.351 1.00 51.25 O ATOM 228 CB LEU A 16 7.455 -8.887 -0.988 1.00 71.32 C ATOM 229 CG LEU A 16 6.977 -7.721 -0.123 1.00 3.51 C ATOM 230 CD1 LEU A 16 5.680 -8.077 0.585 1.00 33.34 C ATOM 231 CD2 LEU A 16 8.048 -7.331 0.886 1.00 61.41 C ATOM 0 H LEU A 16 7.701 -6.820 -2.823 1.00 62.53 H new ATOM 0 HA LEU A 16 7.343 -9.757 -2.951 1.00 31.32 H new ATOM 0 HB2 LEU A 16 7.029 -9.808 -0.589 1.00 71.32 H new ATOM 0 HB3 LEU A 16 8.537 -8.967 -0.888 1.00 71.32 H new ATOM 0 HG LEU A 16 6.789 -6.866 -0.772 1.00 3.51 H new ATOM 0 HD11 LEU A 16 5.356 -7.234 1.196 1.00 33.34 H new ATOM 0 HD12 LEU A 16 4.913 -8.306 -0.155 1.00 33.34 H new ATOM 0 HD13 LEU A 16 5.840 -8.947 1.222 1.00 33.34 H new ATOM 0 HD21 LEU A 16 7.690 -6.499 1.493 1.00 61.41 H new ATOM 0 HD22 LEU A 16 8.268 -8.182 1.530 1.00 61.41 H new ATOM 0 HD23 LEU A 16 8.953 -7.032 0.358 1.00 61.41 H new ATOM 243 N LYS A 17 4.894 -9.519 -3.142 1.00 35.52 N ATOM 244 CA LYS A 17 3.458 -9.383 -3.355 1.00 53.05 C ATOM 245 C LYS A 17 2.676 -10.215 -2.344 1.00 74.45 C ATOM 246 O LYS A 17 2.449 -11.407 -2.550 1.00 23.13 O ATOM 247 CB LYS A 17 3.090 -9.811 -4.778 1.00 31.21 C ATOM 248 CG LYS A 17 1.666 -9.456 -5.171 1.00 64.22 C ATOM 249 CD LYS A 17 0.709 -10.603 -4.894 1.00 51.01 C ATOM 250 CE LYS A 17 -0.248 -10.823 -6.056 1.00 32.04 C ATOM 251 NZ LYS A 17 0.112 -12.030 -6.850 1.00 34.44 N ATOM 0 H LYS A 17 5.273 -10.430 -3.399 1.00 35.52 H new ATOM 0 HA LYS A 17 3.193 -8.335 -3.217 1.00 53.05 H new ATOM 0 HB2 LYS A 17 3.779 -9.341 -5.479 1.00 31.21 H new ATOM 0 HB3 LYS A 17 3.226 -10.889 -4.871 1.00 31.21 H new ATOM 0 HG2 LYS A 17 1.345 -8.572 -4.620 1.00 64.22 H new ATOM 0 HG3 LYS A 17 1.633 -9.201 -6.230 1.00 64.22 H new ATOM 0 HD2 LYS A 17 1.276 -11.515 -4.711 1.00 51.01 H new ATOM 0 HD3 LYS A 17 0.141 -10.393 -3.988 1.00 51.01 H new ATOM 0 HE2 LYS A 17 -1.264 -10.929 -5.675 1.00 32.04 H new ATOM 0 HE3 LYS A 17 -0.240 -9.946 -6.704 1.00 32.04 H new ATOM 0 HZ1 LYS A 17 -0.564 -12.145 -7.632 1.00 34.44 H new ATOM 0 HZ2 LYS A 17 1.072 -11.919 -7.235 1.00 34.44 H new ATOM 0 HZ3 LYS A 17 0.080 -12.870 -6.238 1.00 34.44 H new ATOM 265 N GLY A 18 2.264 -9.579 -1.252 1.00 53.43 N ATOM 266 CA GLY A 18 1.510 -10.276 -0.227 1.00 2.03 C ATOM 267 C GLY A 18 2.381 -10.720 0.932 1.00 40.50 C ATOM 268 O GLY A 18 2.634 -9.950 1.858 1.00 53.11 O ATOM 0 H GLY A 18 2.439 -8.593 -1.059 1.00 53.43 H new ATOM 0 HA2 GLY A 18 0.720 -9.624 0.145 1.00 2.03 H new ATOM 0 HA3 GLY A 18 1.024 -11.147 -0.667 1.00 2.03 H new ATOM 272 N GLY A 19 2.840 -11.966 0.882 1.00 65.32 N ATOM 273 CA GLY A 19 3.681 -12.490 1.942 1.00 24.22 C ATOM 274 C GLY A 19 4.881 -13.248 1.410 1.00 63.13 C ATOM 275 O GLY A 19 5.409 -14.139 2.076 1.00 13.23 O ATOM 0 H GLY A 19 2.645 -12.622 0.126 1.00 65.32 H new ATOM 0 HA2 GLY A 19 4.024 -11.667 2.569 1.00 24.22 H new ATOM 0 HA3 GLY A 19 3.090 -13.150 2.577 1.00 24.22 H new ATOM 279 N LYS A 20 5.314 -12.896 0.204 1.00 73.23 N ATOM 280 CA LYS A 20 6.459 -13.549 -0.420 1.00 33.12 C ATOM 281 C LYS A 20 7.210 -12.580 -1.327 1.00 23.12 C ATOM 282 O LYS A 20 6.623 -11.653 -1.883 1.00 33.33 O ATOM 283 CB LYS A 20 6.001 -14.767 -1.225 1.00 61.40 C ATOM 284 CG LYS A 20 4.890 -14.460 -2.214 1.00 31.41 C ATOM 285 CD LYS A 20 3.702 -15.389 -2.024 1.00 64.24 C ATOM 286 CE LYS A 20 2.789 -14.906 -0.908 1.00 41.33 C ATOM 287 NZ LYS A 20 1.739 -15.908 -0.577 1.00 62.50 N ATOM 0 H LYS A 20 4.889 -12.161 -0.361 1.00 73.23 H new ATOM 0 HA LYS A 20 7.134 -13.877 0.370 1.00 33.12 H new ATOM 0 HB2 LYS A 20 6.854 -15.176 -1.766 1.00 61.40 H new ATOM 0 HB3 LYS A 20 5.660 -15.540 -0.536 1.00 61.40 H new ATOM 0 HG2 LYS A 20 4.568 -13.426 -2.091 1.00 31.41 H new ATOM 0 HG3 LYS A 20 5.270 -14.557 -3.231 1.00 31.41 H new ATOM 0 HD2 LYS A 20 3.138 -15.455 -2.954 1.00 64.24 H new ATOM 0 HD3 LYS A 20 4.057 -16.394 -1.795 1.00 64.24 H new ATOM 0 HE2 LYS A 20 3.383 -14.695 -0.019 1.00 41.33 H new ATOM 0 HE3 LYS A 20 2.317 -13.970 -1.205 1.00 41.33 H new ATOM 0 HZ1 LYS A 20 1.138 -15.541 0.188 1.00 62.50 H new ATOM 0 HZ2 LYS A 20 1.156 -16.091 -1.419 1.00 62.50 H new ATOM 0 HZ3 LYS A 20 2.189 -16.794 -0.269 1.00 62.50 H new ATOM 301 N ASN A 21 8.513 -12.802 -1.472 1.00 74.15 N ATOM 302 CA ASN A 21 9.344 -11.949 -2.313 1.00 41.43 C ATOM 303 C ASN A 21 9.634 -12.620 -3.652 1.00 72.22 C ATOM 304 O ASN A 21 9.632 -13.847 -3.757 1.00 33.21 O ATOM 305 CB ASN A 21 10.657 -11.619 -1.601 1.00 3.03 C ATOM 306 CG ASN A 21 10.538 -10.404 -0.701 1.00 52.01 C ATOM 307 OD1 ASN A 21 9.826 -10.429 0.303 1.00 0.11 O ATOM 308 ND2 ASN A 21 11.236 -9.332 -1.059 1.00 32.34 N ATOM 0 H ASN A 21 9.015 -13.565 -1.018 1.00 74.15 H new ATOM 0 HA ASN A 21 8.798 -11.025 -2.501 1.00 41.43 H new ATOM 0 HB2 ASN A 21 10.971 -12.478 -1.008 1.00 3.03 H new ATOM 0 HB3 ASN A 21 11.435 -11.443 -2.343 1.00 3.03 H new ATOM 0 HD21 ASN A 21 11.195 -8.484 -0.493 1.00 32.34 H new ATOM 0 HD22 ASN A 21 11.813 -9.357 -1.900 1.00 32.34 H new ATOM 315 N HIS A 22 9.884 -11.808 -4.674 1.00 54.51 N ATOM 316 CA HIS A 22 10.177 -12.323 -6.007 1.00 14.22 C ATOM 317 C HIS A 22 11.404 -11.635 -6.598 1.00 13.05 C ATOM 318 O HIS A 22 11.876 -10.627 -6.072 1.00 52.44 O ATOM 319 CB HIS A 22 8.973 -12.125 -6.929 1.00 22.10 C ATOM 320 CG HIS A 22 7.713 -12.749 -6.412 1.00 5.20 C ATOM 321 ND1 HIS A 22 7.085 -13.805 -7.038 1.00 13.44 N ATOM 322 CD2 HIS A 22 6.966 -12.461 -5.321 1.00 1.22 C ATOM 323 CE1 HIS A 22 6.004 -14.138 -6.355 1.00 1.14 C ATOM 324 NE2 HIS A 22 5.910 -13.338 -5.308 1.00 14.12 N ATOM 0 H HIS A 22 9.890 -10.790 -4.605 1.00 54.51 H new ATOM 0 HA HIS A 22 10.387 -13.389 -5.920 1.00 14.22 H new ATOM 0 HB2 HIS A 22 8.807 -11.057 -7.072 1.00 22.10 H new ATOM 0 HB3 HIS A 22 9.202 -12.546 -7.908 1.00 22.10 H new ATOM 0 HD1 HIS A 22 7.405 -14.258 -7.894 1.00 13.44 H new ATOM 0 HD2 HIS A 22 7.164 -11.686 -4.596 1.00 1.22 H new ATOM 0 HE1 HIS A 22 5.315 -14.929 -6.609 1.00 1.14 H new ATOM 332 N VAL A 23 11.916 -12.188 -7.693 1.00 2.45 N ATOM 333 CA VAL A 23 13.088 -11.627 -8.355 1.00 20.31 C ATOM 334 C VAL A 23 12.748 -11.152 -9.763 1.00 4.51 C ATOM 335 O VAL A 23 12.037 -11.829 -10.504 1.00 73.33 O ATOM 336 CB VAL A 23 14.233 -12.655 -8.434 1.00 53.21 C ATOM 337 CG1 VAL A 23 15.534 -11.975 -8.830 1.00 44.30 C ATOM 338 CG2 VAL A 23 14.385 -13.385 -7.109 1.00 20.44 C ATOM 0 H VAL A 23 11.538 -13.023 -8.140 1.00 2.45 H new ATOM 0 HA VAL A 23 13.414 -10.776 -7.756 1.00 20.31 H new ATOM 0 HB VAL A 23 13.987 -13.389 -9.201 1.00 53.21 H new ATOM 0 HG11 VAL A 23 16.331 -12.716 -8.881 1.00 44.30 H new ATOM 0 HG12 VAL A 23 15.415 -11.502 -9.805 1.00 44.30 H new ATOM 0 HG13 VAL A 23 15.789 -11.218 -8.088 1.00 44.30 H new ATOM 0 HG21 VAL A 23 15.198 -14.107 -7.183 1.00 20.44 H new ATOM 0 HG22 VAL A 23 14.609 -12.666 -6.321 1.00 20.44 H new ATOM 0 HG23 VAL A 23 13.457 -13.906 -6.872 1.00 20.44 H new ATOM 348 N VAL A 24 13.263 -9.981 -10.126 1.00 51.13 N ATOM 349 CA VAL A 24 13.016 -9.414 -11.447 1.00 31.13 C ATOM 350 C VAL A 24 14.253 -8.700 -11.978 1.00 44.14 C ATOM 351 O VAL A 24 15.046 -8.156 -11.211 1.00 42.00 O ATOM 352 CB VAL A 24 11.837 -8.424 -11.421 1.00 14.34 C ATOM 353 CG1 VAL A 24 10.995 -8.562 -12.680 1.00 42.22 C ATOM 354 CG2 VAL A 24 10.988 -8.639 -10.176 1.00 41.25 C ATOM 0 H VAL A 24 13.853 -9.407 -9.524 1.00 51.13 H new ATOM 0 HA VAL A 24 12.768 -10.245 -12.107 1.00 31.13 H new ATOM 0 HB VAL A 24 12.237 -7.411 -11.390 1.00 14.34 H new ATOM 0 HG11 VAL A 24 10.167 -7.854 -12.643 1.00 42.22 H new ATOM 0 HG12 VAL A 24 11.611 -8.354 -13.555 1.00 42.22 H new ATOM 0 HG13 VAL A 24 10.602 -9.577 -12.746 1.00 42.22 H new ATOM 0 HG21 VAL A 24 10.159 -7.931 -10.174 1.00 41.25 H new ATOM 0 HG22 VAL A 24 10.596 -9.656 -10.174 1.00 41.25 H new ATOM 0 HG23 VAL A 24 11.600 -8.484 -9.287 1.00 41.25 H new ATOM 364 N ASN A 25 14.412 -8.706 -13.298 1.00 51.50 N ATOM 365 CA ASN A 25 15.554 -8.058 -13.933 1.00 53.15 C ATOM 366 C ASN A 25 15.157 -6.704 -14.515 1.00 60.43 C ATOM 367 O ASN A 25 14.081 -6.557 -15.097 1.00 25.24 O ATOM 368 CB ASN A 25 16.125 -8.952 -15.036 1.00 0.20 C ATOM 369 CG ASN A 25 17.627 -8.803 -15.181 1.00 2.42 C ATOM 370 OD1 ASN A 25 18.069 -7.611 -15.566 1.00 63.55 O flip ATOM 371 ND2 ASN A 25 18.381 -9.747 -14.948 1.00 72.04 N flip ATOM 0 H ASN A 25 13.765 -9.152 -13.948 1.00 51.50 H new ATOM 0 HA ASN A 25 16.318 -7.897 -13.173 1.00 53.15 H new ATOM 0 HB2 ASN A 25 15.885 -9.993 -14.817 1.00 0.20 H new ATOM 0 HB3 ASN A 25 15.645 -8.707 -15.983 1.00 0.20 H new ATOM 0 HD21 ASN A 25 17.998 -10.645 -14.655 1.00 72.04 H new ATOM 0 HD22 ASN A 25 19.389 -9.631 -15.048 1.00 72.04 H new ATOM 378 N CYS A 26 16.033 -5.718 -14.355 1.00 60.23 N ATOM 379 CA CYS A 26 15.776 -4.376 -14.864 1.00 60.40 C ATOM 380 C CYS A 26 16.491 -4.152 -16.193 1.00 62.43 C ATOM 381 O CYS A 26 17.712 -4.275 -16.282 1.00 20.11 O ATOM 382 CB CYS A 26 16.228 -3.327 -13.846 1.00 73.22 C ATOM 383 SG CYS A 26 14.860 -2.512 -12.962 1.00 34.25 S ATOM 0 H CYS A 26 16.928 -5.823 -13.877 1.00 60.23 H new ATOM 0 HA CYS A 26 14.703 -4.276 -15.028 1.00 60.40 H new ATOM 0 HB2 CYS A 26 16.885 -3.802 -13.118 1.00 73.22 H new ATOM 0 HB3 CYS A 26 16.818 -2.568 -14.360 1.00 73.22 H new ATOM 388 N GLY A 27 15.721 -3.823 -17.226 1.00 14.55 N ATOM 389 CA GLY A 27 16.297 -3.586 -18.536 1.00 62.42 C ATOM 390 C GLY A 27 16.869 -2.189 -18.675 1.00 32.40 C ATOM 391 O GLY A 27 16.334 -1.363 -19.414 1.00 33.01 O ATOM 0 H GLY A 27 14.708 -3.716 -17.178 1.00 14.55 H new ATOM 0 HA2 GLY A 27 17.084 -4.317 -18.721 1.00 62.42 H new ATOM 0 HA3 GLY A 27 15.533 -3.740 -19.298 1.00 62.42 H new ATOM 395 N SER A 28 17.958 -1.924 -17.961 1.00 43.24 N ATOM 396 CA SER A 28 18.600 -0.615 -18.004 1.00 52.10 C ATOM 397 C SER A 28 19.355 -0.423 -19.316 1.00 3.25 C ATOM 398 O SER A 28 20.216 -1.226 -19.672 1.00 25.31 O ATOM 399 CB SER A 28 19.558 -0.454 -16.822 1.00 72.31 C ATOM 400 OG SER A 28 20.529 -1.486 -16.809 1.00 31.21 O ATOM 0 H SER A 28 18.414 -2.598 -17.346 1.00 43.24 H new ATOM 0 HA SER A 28 17.822 0.146 -17.938 1.00 52.10 H new ATOM 0 HB2 SER A 28 20.053 0.515 -16.881 1.00 72.31 H new ATOM 0 HB3 SER A 28 18.995 -0.468 -15.889 1.00 72.31 H new ATOM 0 HG SER A 28 20.805 -1.687 -17.728 1.00 31.21 H new ATOM 406 N ALA A 29 19.026 0.649 -20.029 1.00 75.45 N ATOM 407 CA ALA A 29 19.673 0.949 -21.300 1.00 62.43 C ATOM 408 C ALA A 29 20.711 2.054 -21.140 1.00 1.31 C ATOM 409 O ALA A 29 21.914 1.806 -21.220 1.00 33.24 O ATOM 410 CB ALA A 29 18.636 1.343 -22.341 1.00 71.23 C ATOM 0 H ALA A 29 18.315 1.324 -19.748 1.00 75.45 H new ATOM 0 HA ALA A 29 20.187 0.049 -21.638 1.00 62.43 H new ATOM 0 HB1 ALA A 29 19.134 1.564 -23.285 1.00 71.23 H new ATOM 0 HB2 ALA A 29 17.934 0.521 -22.485 1.00 71.23 H new ATOM 0 HB3 ALA A 29 18.096 2.226 -22.000 1.00 71.23 H new ATOM 416 N ALA A 30 20.238 3.276 -20.914 1.00 71.54 N ATOM 417 CA ALA A 30 21.125 4.419 -20.742 1.00 24.24 C ATOM 418 C ALA A 30 21.206 4.834 -19.277 1.00 5.43 C ATOM 419 O ALA A 30 22.240 4.668 -18.631 1.00 22.01 O ATOM 420 CB ALA A 30 20.656 5.585 -21.598 1.00 40.51 C ATOM 0 H ALA A 30 19.245 3.499 -20.846 1.00 71.54 H new ATOM 0 HA ALA A 30 22.124 4.125 -21.065 1.00 24.24 H new ATOM 0 HB1 ALA A 30 21.328 6.432 -21.459 1.00 40.51 H new ATOM 0 HB2 ALA A 30 20.656 5.289 -22.647 1.00 40.51 H new ATOM 0 HB3 ALA A 30 19.647 5.871 -21.302 1.00 40.51 H new ATOM 426 N ASN A 31 20.109 5.377 -18.759 1.00 22.33 N ATOM 427 CA ASN A 31 20.057 5.818 -17.369 1.00 61.44 C ATOM 428 C ASN A 31 19.080 4.966 -16.565 1.00 14.32 C ATOM 429 O ASN A 31 18.917 5.159 -15.360 1.00 21.03 O ATOM 430 CB ASN A 31 19.649 7.290 -17.295 1.00 2.41 C ATOM 431 CG ASN A 31 18.640 7.666 -18.363 1.00 64.43 C ATOM 432 OD1 ASN A 31 17.498 6.989 -18.361 1.00 51.41 O flip ATOM 433 ND2 ASN A 31 18.886 8.553 -19.180 1.00 53.24 N flip ATOM 0 H ASN A 31 19.244 5.522 -19.280 1.00 22.33 H new ATOM 0 HA ASN A 31 21.052 5.702 -16.939 1.00 61.44 H new ATOM 0 HB2 ASN A 31 19.227 7.498 -16.312 1.00 2.41 H new ATOM 0 HB3 ASN A 31 20.535 7.915 -17.401 1.00 2.41 H new ATOM 0 HD21 ASN A 31 19.778 9.047 -19.143 1.00 53.24 H new ATOM 0 HD22 ASN A 31 18.198 8.794 -19.894 1.00 53.24 H new ATOM 440 N LYS A 32 18.431 4.023 -17.239 1.00 52.34 N ATOM 441 CA LYS A 32 17.470 3.140 -16.589 1.00 24.11 C ATOM 442 C LYS A 32 18.162 2.241 -15.569 1.00 60.10 C ATOM 443 O LYS A 32 17.513 1.460 -14.873 1.00 12.23 O ATOM 444 CB LYS A 32 16.746 2.284 -17.631 1.00 2.23 C ATOM 445 CG LYS A 32 15.701 3.048 -18.425 1.00 44.34 C ATOM 446 CD LYS A 32 14.735 3.784 -17.513 1.00 14.02 C ATOM 447 CE LYS A 32 13.372 3.955 -18.166 1.00 72.32 C ATOM 448 NZ LYS A 32 12.293 3.294 -17.380 1.00 1.30 N ATOM 0 H LYS A 32 18.553 3.850 -18.237 1.00 52.34 H new ATOM 0 HA LYS A 32 16.741 3.759 -16.067 1.00 24.11 H new ATOM 0 HB2 LYS A 32 17.480 1.867 -18.320 1.00 2.23 H new ATOM 0 HB3 LYS A 32 16.266 1.444 -17.129 1.00 2.23 H new ATOM 0 HG2 LYS A 32 16.194 3.761 -19.085 1.00 44.34 H new ATOM 0 HG3 LYS A 32 15.148 2.356 -19.060 1.00 44.34 H new ATOM 0 HD2 LYS A 32 14.625 3.234 -16.578 1.00 14.02 H new ATOM 0 HD3 LYS A 32 15.144 4.762 -17.261 1.00 14.02 H new ATOM 0 HE2 LYS A 32 13.149 5.017 -18.268 1.00 72.32 H new ATOM 0 HE3 LYS A 32 13.396 3.537 -19.172 1.00 72.32 H new ATOM 0 HZ1 LYS A 32 11.367 3.546 -17.781 1.00 1.30 H new ATOM 0 HZ2 LYS A 32 12.418 2.262 -17.418 1.00 1.30 H new ATOM 0 HZ3 LYS A 32 12.340 3.612 -16.391 1.00 1.30 H new ATOM 462 N LYS A 33 19.483 2.357 -15.485 1.00 30.32 N ATOM 463 CA LYS A 33 20.263 1.557 -14.548 1.00 64.12 C ATOM 464 C LYS A 33 20.275 2.197 -13.164 1.00 12.22 C ATOM 465 O LYS A 33 19.740 3.289 -12.969 1.00 51.22 O ATOM 466 CB LYS A 33 21.697 1.392 -15.057 1.00 41.44 C ATOM 467 CG LYS A 33 22.360 2.704 -15.443 1.00 72.52 C ATOM 468 CD LYS A 33 23.742 2.833 -14.825 1.00 32.00 C ATOM 469 CE LYS A 33 24.280 4.250 -14.955 1.00 61.42 C ATOM 470 NZ LYS A 33 25.696 4.349 -14.504 1.00 72.50 N ATOM 0 H LYS A 33 20.036 2.997 -16.055 1.00 30.32 H new ATOM 0 HA LYS A 33 19.795 0.575 -14.471 1.00 64.12 H new ATOM 0 HB2 LYS A 33 22.294 0.906 -14.285 1.00 41.44 H new ATOM 0 HB3 LYS A 33 21.693 0.728 -15.922 1.00 41.44 H new ATOM 0 HG2 LYS A 33 22.438 2.768 -16.528 1.00 72.52 H new ATOM 0 HG3 LYS A 33 21.736 3.537 -15.119 1.00 72.52 H new ATOM 0 HD2 LYS A 33 23.698 2.554 -13.772 1.00 32.00 H new ATOM 0 HD3 LYS A 33 24.426 2.137 -15.311 1.00 32.00 H new ATOM 0 HE2 LYS A 33 24.206 4.573 -15.994 1.00 61.42 H new ATOM 0 HE3 LYS A 33 23.663 4.928 -14.366 1.00 61.42 H new ATOM 0 HZ1 LYS A 33 26.026 5.330 -14.608 1.00 72.50 H new ATOM 0 HZ2 LYS A 33 25.763 4.065 -13.506 1.00 72.50 H new ATOM 0 HZ3 LYS A 33 26.289 3.721 -15.083 1.00 72.50 H new ATOM 484 N CYS A 34 20.889 1.512 -12.205 1.00 13.00 N ATOM 485 CA CYS A 34 20.971 2.014 -10.839 1.00 21.23 C ATOM 486 C CYS A 34 22.397 2.438 -10.500 1.00 63.00 C ATOM 487 O CYS A 34 23.357 1.978 -11.118 1.00 64.32 O ATOM 488 CB CYS A 34 20.497 0.946 -9.851 1.00 70.43 C ATOM 489 SG CYS A 34 18.749 1.107 -9.363 1.00 44.41 S ATOM 0 H CYS A 34 21.337 0.607 -12.349 1.00 13.00 H new ATOM 0 HA CYS A 34 20.322 2.886 -10.760 1.00 21.23 H new ATOM 0 HB2 CYS A 34 20.650 -0.038 -10.295 1.00 70.43 H new ATOM 0 HB3 CYS A 34 21.118 0.992 -8.957 1.00 70.43 H new ATOM 494 N LYS A 35 22.528 3.319 -9.514 1.00 22.42 N ATOM 495 CA LYS A 35 23.836 3.805 -9.090 1.00 51.02 C ATOM 496 C LYS A 35 24.110 3.434 -7.636 1.00 73.13 C ATOM 497 O LYS A 35 25.252 3.477 -7.179 1.00 71.44 O ATOM 498 CB LYS A 35 23.919 5.323 -9.265 1.00 2.14 C ATOM 499 CG LYS A 35 24.459 5.751 -10.618 1.00 54.24 C ATOM 500 CD LYS A 35 25.786 6.478 -10.485 1.00 42.22 C ATOM 501 CE LYS A 35 25.585 7.967 -10.249 1.00 10.25 C ATOM 502 NZ LYS A 35 26.516 8.790 -11.070 1.00 13.14 N ATOM 0 H LYS A 35 21.744 3.711 -8.993 1.00 22.42 H new ATOM 0 HA LYS A 35 24.592 3.331 -9.715 1.00 51.02 H new ATOM 0 HB2 LYS A 35 22.926 5.751 -9.128 1.00 2.14 H new ATOM 0 HB3 LYS A 35 24.555 5.736 -8.482 1.00 2.14 H new ATOM 0 HG2 LYS A 35 24.586 4.875 -11.254 1.00 54.24 H new ATOM 0 HG3 LYS A 35 23.735 6.400 -11.111 1.00 54.24 H new ATOM 0 HD2 LYS A 35 26.355 6.051 -9.659 1.00 42.22 H new ATOM 0 HD3 LYS A 35 26.376 6.328 -11.389 1.00 42.22 H new ATOM 0 HE2 LYS A 35 24.556 8.237 -10.487 1.00 10.25 H new ATOM 0 HE3 LYS A 35 25.737 8.191 -9.193 1.00 10.25 H new ATOM 0 HZ1 LYS A 35 26.347 9.799 -10.880 1.00 13.14 H new ATOM 0 HZ2 LYS A 35 27.498 8.551 -10.825 1.00 13.14 H new ATOM 0 HZ3 LYS A 35 26.354 8.596 -12.079 1.00 13.14 H new ATOM 516 N SER A 36 23.055 3.069 -6.915 1.00 32.52 N ATOM 517 CA SER A 36 23.182 2.692 -5.512 1.00 33.03 C ATOM 518 C SER A 36 22.509 1.348 -5.247 1.00 4.20 C ATOM 519 O SER A 36 21.345 1.146 -5.591 1.00 32.11 O ATOM 520 CB SER A 36 22.567 3.768 -4.615 1.00 55.33 C ATOM 521 OG SER A 36 23.553 4.378 -3.801 1.00 14.25 O ATOM 0 H SER A 36 22.103 3.026 -7.279 1.00 32.52 H new ATOM 0 HA SER A 36 24.243 2.599 -5.281 1.00 33.03 H new ATOM 0 HB2 SER A 36 22.080 4.524 -5.231 1.00 55.33 H new ATOM 0 HB3 SER A 36 21.795 3.324 -3.986 1.00 55.33 H new ATOM 0 HG SER A 36 23.135 5.063 -3.239 1.00 14.25 H new ATOM 527 N ASP A 37 23.252 0.433 -4.634 1.00 11.23 N ATOM 528 CA ASP A 37 22.729 -0.892 -4.321 1.00 51.30 C ATOM 529 C ASP A 37 21.565 -0.799 -3.339 1.00 4.32 C ATOM 530 O ASP A 37 20.659 -1.632 -3.354 1.00 24.10 O ATOM 531 CB ASP A 37 23.834 -1.775 -3.740 1.00 33.41 C ATOM 532 CG ASP A 37 23.286 -3.013 -3.057 1.00 71.32 C ATOM 533 OD1 ASP A 37 22.558 -3.783 -3.719 1.00 31.03 O ATOM 534 OD2 ASP A 37 23.586 -3.213 -1.862 1.00 10.22 O ATOM 0 H ASP A 37 24.218 0.584 -4.344 1.00 11.23 H new ATOM 0 HA ASP A 37 22.365 -1.340 -5.246 1.00 51.30 H new ATOM 0 HB2 ASP A 37 24.513 -2.074 -4.538 1.00 33.41 H new ATOM 0 HB3 ASP A 37 24.418 -1.197 -3.024 1.00 33.41 H new ATOM 539 N ARG A 38 21.598 0.220 -2.486 1.00 31.35 N ATOM 540 CA ARG A 38 20.547 0.420 -1.495 1.00 4.13 C ATOM 541 C ARG A 38 19.343 1.122 -2.114 1.00 54.31 C ATOM 542 O ARG A 38 18.250 1.122 -1.545 1.00 44.32 O ATOM 543 CB ARG A 38 21.078 1.238 -0.316 1.00 51.51 C ATOM 544 CG ARG A 38 22.354 0.678 0.289 1.00 23.33 C ATOM 545 CD ARG A 38 23.557 1.547 -0.042 1.00 51.42 C ATOM 546 NE ARG A 38 24.817 0.890 0.294 1.00 0.23 N ATOM 547 CZ ARG A 38 25.303 0.821 1.529 1.00 72.33 C ATOM 548 NH1 ARG A 38 24.637 1.365 2.538 1.00 24.22 N ATOM 549 NH2 ARG A 38 26.456 0.205 1.755 1.00 4.43 N ATOM 0 H ARG A 38 22.340 0.919 -2.461 1.00 31.35 H new ATOM 0 HA ARG A 38 20.230 -0.559 -1.136 1.00 4.13 H new ATOM 0 HB2 ARG A 38 21.261 2.260 -0.647 1.00 51.51 H new ATOM 0 HB3 ARG A 38 20.311 1.286 0.457 1.00 51.51 H new ATOM 0 HG2 ARG A 38 22.243 0.605 1.371 1.00 23.33 H new ATOM 0 HG3 ARG A 38 22.521 -0.333 -0.083 1.00 23.33 H new ATOM 0 HD2 ARG A 38 23.547 1.790 -1.105 1.00 51.42 H new ATOM 0 HD3 ARG A 38 23.484 2.489 0.501 1.00 51.42 H new ATOM 0 HE ARG A 38 25.353 0.461 -0.460 1.00 0.23 H new ATOM 0 HH11 ARG A 38 23.749 1.838 2.367 1.00 24.22 H new ATOM 0 HH12 ARG A 38 25.012 1.311 3.485 1.00 24.22 H new ATOM 0 HH21 ARG A 38 26.970 -0.216 0.981 1.00 4.43 H new ATOM 0 HH22 ARG A 38 26.829 0.152 2.703 1.00 4.43 H new ATOM 563 N HIS A 39 19.549 1.721 -3.283 1.00 23.30 N ATOM 564 CA HIS A 39 18.480 2.427 -3.980 1.00 21.11 C ATOM 565 C HIS A 39 17.248 1.539 -4.127 1.00 64.33 C ATOM 566 O HIS A 39 17.342 0.313 -4.057 1.00 63.21 O ATOM 567 CB HIS A 39 18.958 2.888 -5.357 1.00 1.41 C ATOM 568 CG HIS A 39 18.402 4.216 -5.770 1.00 55.02 C ATOM 569 ND1 HIS A 39 17.156 4.570 -6.165 1.00 4.35 N flip ATOM 570 CD2 HIS A 39 19.156 5.369 -5.810 1.00 62.45 C flip ATOM 571 CE1 HIS A 39 17.181 5.916 -6.432 1.00 50.23 C flip ATOM 572 NE2 HIS A 39 18.399 6.375 -6.209 1.00 54.44 N flip ATOM 0 H HIS A 39 20.447 1.731 -3.767 1.00 23.30 H new ATOM 0 HA HIS A 39 18.208 3.300 -3.387 1.00 21.11 H new ATOM 0 HB2 HIS A 39 20.047 2.944 -5.355 1.00 1.41 H new ATOM 0 HB3 HIS A 39 18.679 2.140 -6.099 1.00 1.41 H new ATOM 0 HD1 HIS A 39 16.349 3.952 -6.249 1.00 4.35 H new ATOM 0 HD2 HIS A 39 20.203 5.439 -5.555 1.00 62.45 H new ATOM 0 HE1 HIS A 39 16.341 6.504 -6.770 1.00 50.23 H new ATOM 580 N HIS A 40 16.094 2.165 -4.331 1.00 52.22 N ATOM 581 CA HIS A 40 14.843 1.431 -4.488 1.00 41.32 C ATOM 582 C HIS A 40 14.387 1.440 -5.944 1.00 63.12 C ATOM 583 O HIS A 40 14.743 2.335 -6.712 1.00 34.13 O ATOM 584 CB HIS A 40 13.757 2.036 -3.598 1.00 41.31 C ATOM 585 CG HIS A 40 13.191 3.317 -4.130 1.00 62.11 C ATOM 586 ND1 HIS A 40 13.789 4.354 -4.761 1.00 71.44 N flip ATOM 587 CD2 HIS A 40 11.855 3.645 -4.038 1.00 41.40 C flip ATOM 588 CE1 HIS A 40 12.813 5.280 -5.037 1.00 21.54 C flip ATOM 589 NE2 HIS A 40 11.655 4.828 -4.592 1.00 41.04 N flip ATOM 0 H HIS A 40 15.999 3.179 -4.392 1.00 52.22 H new ATOM 0 HA HIS A 40 15.016 0.398 -4.186 1.00 41.32 H new ATOM 0 HB2 HIS A 40 12.950 1.313 -3.481 1.00 41.31 H new ATOM 0 HB3 HIS A 40 14.170 2.216 -2.606 1.00 41.31 H new ATOM 0 HD2 HIS A 40 11.091 3.031 -3.584 1.00 41.40 H new ATOM 0 HE1 HIS A 40 12.968 6.225 -5.537 1.00 21.54 H new ATOM 0 HE2 HIS A 40 10.759 5.310 -4.664 1.00 41.04 H new ATOM 597 N CYS A 41 13.599 0.438 -6.318 1.00 63.54 N ATOM 598 CA CYS A 41 13.096 0.328 -7.682 1.00 55.21 C ATOM 599 C CYS A 41 11.574 0.211 -7.692 1.00 41.22 C ATOM 600 O CYS A 41 10.949 0.034 -6.647 1.00 52.23 O ATOM 601 CB CYS A 41 13.716 -0.883 -8.382 1.00 12.05 C ATOM 602 SG CYS A 41 12.650 -2.360 -8.395 1.00 21.42 S ATOM 0 H CYS A 41 13.295 -0.310 -5.695 1.00 63.54 H new ATOM 0 HA CYS A 41 13.378 1.233 -8.220 1.00 55.21 H new ATOM 0 HB2 CYS A 41 13.955 -0.612 -9.410 1.00 12.05 H new ATOM 0 HB3 CYS A 41 14.657 -1.131 -7.890 1.00 12.05 H new ATOM 607 N GLU A 42 10.986 0.311 -8.880 1.00 42.33 N ATOM 608 CA GLU A 42 9.538 0.217 -9.026 1.00 4.21 C ATOM 609 C GLU A 42 9.165 -0.800 -10.101 1.00 15.45 C ATOM 610 O GLU A 42 9.828 -0.900 -11.133 1.00 30.42 O ATOM 611 CB GLU A 42 8.949 1.585 -9.375 1.00 53.24 C ATOM 612 CG GLU A 42 9.181 2.639 -8.306 1.00 14.22 C ATOM 613 CD GLU A 42 8.119 2.616 -7.224 1.00 31.45 C ATOM 614 OE1 GLU A 42 6.923 2.738 -7.564 1.00 23.25 O ATOM 615 OE2 GLU A 42 8.483 2.475 -6.037 1.00 51.44 O ATOM 0 H GLU A 42 11.490 0.457 -9.755 1.00 42.33 H new ATOM 0 HA GLU A 42 9.123 -0.117 -8.075 1.00 4.21 H new ATOM 0 HB2 GLU A 42 9.384 1.930 -10.313 1.00 53.24 H new ATOM 0 HB3 GLU A 42 7.877 1.478 -9.541 1.00 53.24 H new ATOM 0 HG2 GLU A 42 10.160 2.482 -7.853 1.00 14.22 H new ATOM 0 HG3 GLU A 42 9.199 3.625 -8.771 1.00 14.22 H new ATOM 622 N TYR A 43 8.098 -1.551 -9.850 1.00 24.31 N ATOM 623 CA TYR A 43 7.637 -2.563 -10.794 1.00 3.45 C ATOM 624 C TYR A 43 6.114 -2.575 -10.878 1.00 10.22 C ATOM 625 O TYR A 43 5.426 -2.730 -9.868 1.00 44.24 O ATOM 626 CB TYR A 43 8.147 -3.945 -10.382 1.00 45.30 C ATOM 627 CG TYR A 43 7.362 -5.085 -10.988 1.00 73.42 C ATOM 628 CD1 TYR A 43 6.291 -5.655 -10.310 1.00 11.31 C ATOM 629 CD2 TYR A 43 7.690 -5.595 -12.238 1.00 45.33 C ATOM 630 CE1 TYR A 43 5.570 -6.698 -10.859 1.00 44.44 C ATOM 631 CE2 TYR A 43 6.975 -6.636 -12.796 1.00 73.21 C ATOM 632 CZ TYR A 43 5.916 -7.184 -12.103 1.00 32.42 C ATOM 633 OH TYR A 43 5.201 -8.223 -12.654 1.00 63.04 O ATOM 0 H TYR A 43 7.536 -1.478 -9.002 1.00 24.31 H new ATOM 0 HA TYR A 43 8.036 -2.315 -11.778 1.00 3.45 H new ATOM 0 HB2 TYR A 43 9.193 -4.039 -10.675 1.00 45.30 H new ATOM 0 HB3 TYR A 43 8.111 -4.027 -9.296 1.00 45.30 H new ATOM 0 HD1 TYR A 43 6.017 -5.276 -9.336 1.00 11.31 H new ATOM 0 HD2 TYR A 43 8.519 -5.169 -12.783 1.00 45.33 H new ATOM 0 HE1 TYR A 43 4.741 -7.130 -10.318 1.00 44.44 H new ATOM 0 HE2 TYR A 43 7.243 -7.019 -13.769 1.00 73.21 H new ATOM 0 HH TYR A 43 5.572 -8.445 -13.533 1.00 63.04 H new ATOM 643 N ASP A 44 5.594 -2.411 -12.089 1.00 51.02 N ATOM 644 CA ASP A 44 4.152 -2.405 -12.308 1.00 1.42 C ATOM 645 C ASP A 44 3.621 -3.825 -12.470 1.00 32.43 C ATOM 646 O ASP A 44 3.808 -4.453 -13.512 1.00 10.43 O ATOM 647 CB ASP A 44 3.806 -1.573 -13.544 1.00 71.41 C ATOM 648 CG ASP A 44 4.596 -0.281 -13.613 1.00 21.41 C ATOM 649 OD1 ASP A 44 4.957 0.252 -12.542 1.00 71.45 O ATOM 650 OD2 ASP A 44 4.855 0.196 -14.737 1.00 54.32 O ATOM 0 H ASP A 44 6.149 -2.280 -12.935 1.00 51.02 H new ATOM 0 HA ASP A 44 3.678 -1.957 -11.434 1.00 1.42 H new ATOM 0 HB2 ASP A 44 4.000 -2.162 -14.440 1.00 71.41 H new ATOM 0 HB3 ASP A 44 2.740 -1.344 -13.537 1.00 71.41 H new ATOM 655 N GLU A 45 2.959 -4.326 -11.431 1.00 72.34 N ATOM 656 CA GLU A 45 2.403 -5.674 -11.459 1.00 15.10 C ATOM 657 C GLU A 45 1.277 -5.777 -12.484 1.00 52.00 C ATOM 658 O GLU A 45 1.084 -6.821 -13.109 1.00 4.33 O ATOM 659 CB GLU A 45 1.883 -6.064 -10.074 1.00 11.45 C ATOM 660 CG GLU A 45 2.837 -5.712 -8.945 1.00 0.05 C ATOM 661 CD GLU A 45 2.301 -4.612 -8.049 1.00 41.21 C ATOM 662 OE1 GLU A 45 2.459 -3.426 -8.408 1.00 24.02 O ATOM 663 OE2 GLU A 45 1.724 -4.936 -6.990 1.00 61.13 O ATOM 0 H GLU A 45 2.795 -3.819 -10.561 1.00 72.34 H new ATOM 0 HA GLU A 45 3.198 -6.361 -11.748 1.00 15.10 H new ATOM 0 HB2 GLU A 45 0.929 -5.567 -9.900 1.00 11.45 H new ATOM 0 HB3 GLU A 45 1.692 -7.137 -10.056 1.00 11.45 H new ATOM 0 HG2 GLU A 45 3.029 -6.602 -8.346 1.00 0.05 H new ATOM 0 HG3 GLU A 45 3.792 -5.399 -9.366 1.00 0.05 H new ATOM 670 N HIS A 46 0.535 -4.687 -12.651 1.00 50.33 N ATOM 671 CA HIS A 46 -0.572 -4.653 -13.600 1.00 71.43 C ATOM 672 C HIS A 46 -0.064 -4.416 -15.019 1.00 54.03 C ATOM 673 O HIS A 46 -0.744 -4.738 -15.995 1.00 2.43 O ATOM 674 CB HIS A 46 -1.570 -3.561 -13.214 1.00 32.51 C ATOM 675 CG HIS A 46 -1.054 -2.173 -13.434 1.00 3.14 C ATOM 676 ND1 HIS A 46 0.188 -1.656 -13.281 1.00 62.33 N flip ATOM 677 CD2 HIS A 46 -1.851 -1.132 -13.861 1.00 13.45 C flip ATOM 678 CE1 HIS A 46 0.119 -0.326 -13.616 1.00 22.44 C flip ATOM 679 NE2 HIS A 46 -1.122 -0.035 -13.964 1.00 50.13 N flip ATOM 0 H HIS A 46 0.680 -3.815 -12.141 1.00 50.33 H new ATOM 0 HA HIS A 46 -1.074 -5.620 -13.569 1.00 71.43 H new ATOM 0 HB2 HIS A 46 -2.485 -3.696 -13.792 1.00 32.51 H new ATOM 0 HB3 HIS A 46 -1.836 -3.679 -12.164 1.00 32.51 H new ATOM 0 HD2 HIS A 46 -2.907 -1.202 -14.078 1.00 13.45 H new ATOM 0 HE1 HIS A 46 0.945 0.369 -13.598 1.00 22.44 H new ATOM 0 HE2 HIS A 46 -1.460 0.880 -14.261 1.00 50.13 H new ATOM 687 N HIS A 47 1.134 -3.850 -15.127 1.00 72.41 N ATOM 688 CA HIS A 47 1.732 -3.570 -16.427 1.00 44.33 C ATOM 689 C HIS A 47 2.763 -4.634 -16.792 1.00 51.11 C ATOM 690 O HIS A 47 3.322 -4.622 -17.889 1.00 73.21 O ATOM 691 CB HIS A 47 2.388 -2.188 -16.423 1.00 21.52 C ATOM 692 CG HIS A 47 2.064 -1.367 -17.633 1.00 35.44 C ATOM 693 ND1 HIS A 47 1.880 -1.913 -18.886 1.00 21.34 N ATOM 694 CD2 HIS A 47 1.888 -0.033 -17.776 1.00 11.01 C ATOM 695 CE1 HIS A 47 1.607 -0.950 -19.747 1.00 45.05 C ATOM 696 NE2 HIS A 47 1.606 0.201 -19.099 1.00 72.13 N ATOM 0 H HIS A 47 1.709 -3.577 -14.330 1.00 72.41 H new ATOM 0 HA HIS A 47 0.939 -3.586 -17.175 1.00 44.33 H new ATOM 0 HB2 HIS A 47 2.071 -1.647 -15.532 1.00 21.52 H new ATOM 0 HB3 HIS A 47 3.469 -2.308 -16.355 1.00 21.52 H new ATOM 0 HD2 HIS A 47 1.957 0.709 -16.995 1.00 11.01 H new ATOM 0 HE1 HIS A 47 1.417 -1.081 -20.802 1.00 45.05 H new ATOM 0 HE2 HIS A 47 1.425 1.115 -19.514 1.00 72.13 H new ATOM 704 N LYS A 48 3.011 -5.553 -15.865 1.00 12.10 N ATOM 705 CA LYS A 48 3.974 -6.625 -16.088 1.00 34.01 C ATOM 706 C LYS A 48 5.299 -6.069 -16.599 1.00 11.35 C ATOM 707 O LYS A 48 5.920 -6.642 -17.493 1.00 71.35 O ATOM 708 CB LYS A 48 3.415 -7.640 -17.088 1.00 22.01 C ATOM 709 CG LYS A 48 1.931 -7.911 -16.915 1.00 32.35 C ATOM 710 CD LYS A 48 1.631 -8.524 -15.557 1.00 12.12 C ATOM 711 CE LYS A 48 0.143 -8.479 -15.241 1.00 45.04 C ATOM 712 NZ LYS A 48 -0.676 -9.040 -16.351 1.00 50.32 N ATOM 0 H LYS A 48 2.558 -5.577 -14.951 1.00 12.10 H new ATOM 0 HA LYS A 48 4.153 -7.123 -15.135 1.00 34.01 H new ATOM 0 HB2 LYS A 48 3.594 -7.277 -18.100 1.00 22.01 H new ATOM 0 HB3 LYS A 48 3.961 -8.578 -16.985 1.00 22.01 H new ATOM 0 HG2 LYS A 48 1.375 -6.980 -17.026 1.00 32.35 H new ATOM 0 HG3 LYS A 48 1.589 -8.583 -17.702 1.00 32.35 H new ATOM 0 HD2 LYS A 48 1.977 -9.558 -15.539 1.00 12.12 H new ATOM 0 HD3 LYS A 48 2.184 -7.989 -14.785 1.00 12.12 H new ATOM 0 HE2 LYS A 48 -0.051 -9.040 -14.327 1.00 45.04 H new ATOM 0 HE3 LYS A 48 -0.157 -7.448 -15.053 1.00 45.04 H new ATOM 0 HZ1 LYS A 48 -1.649 -9.196 -16.020 1.00 50.32 H new ATOM 0 HZ2 LYS A 48 -0.685 -8.372 -17.148 1.00 50.32 H new ATOM 0 HZ3 LYS A 48 -0.267 -9.944 -16.662 1.00 50.32 H new ATOM 726 N ARG A 49 5.727 -4.950 -16.023 1.00 52.20 N ATOM 727 CA ARG A 49 6.979 -4.317 -16.420 1.00 54.22 C ATOM 728 C ARG A 49 7.790 -3.902 -15.196 1.00 43.05 C ATOM 729 O ARG A 49 7.232 -3.515 -14.170 1.00 13.20 O ATOM 730 CB ARG A 49 6.701 -3.096 -17.299 1.00 41.02 C ATOM 731 CG ARG A 49 6.193 -1.891 -16.525 1.00 1.21 C ATOM 732 CD ARG A 49 5.550 -0.867 -17.447 1.00 43.31 C ATOM 733 NE ARG A 49 6.261 0.409 -17.428 1.00 50.13 N ATOM 734 CZ ARG A 49 6.134 1.335 -18.372 1.00 52.12 C ATOM 735 NH1 ARG A 49 5.327 1.128 -19.404 1.00 2.41 N ATOM 736 NH2 ARG A 49 6.814 2.471 -18.285 1.00 10.13 N ATOM 0 H ARG A 49 5.225 -4.463 -15.280 1.00 52.20 H new ATOM 0 HA ARG A 49 7.559 -5.042 -16.990 1.00 54.22 H new ATOM 0 HB2 ARG A 49 7.616 -2.821 -17.824 1.00 41.02 H new ATOM 0 HB3 ARG A 49 5.967 -3.365 -18.058 1.00 41.02 H new ATOM 0 HG2 ARG A 49 5.468 -2.216 -15.779 1.00 1.21 H new ATOM 0 HG3 ARG A 49 7.020 -1.428 -15.986 1.00 1.21 H new ATOM 0 HD2 ARG A 49 5.532 -1.257 -18.465 1.00 43.31 H new ATOM 0 HD3 ARG A 49 4.514 -0.709 -17.147 1.00 43.31 H new ATOM 0 HE ARG A 49 6.889 0.599 -16.647 1.00 50.13 H new ATOM 0 HH11 ARG A 49 4.802 0.256 -19.474 1.00 2.41 H new ATOM 0 HH12 ARG A 49 5.231 1.841 -20.127 1.00 2.41 H new ATOM 0 HH21 ARG A 49 7.435 2.634 -17.493 1.00 10.13 H new ATOM 0 HH22 ARG A 49 6.716 3.181 -19.011 1.00 10.13 H new ATOM 750 N VAL A 50 9.112 -3.986 -15.313 1.00 32.22 N ATOM 751 CA VAL A 50 10.001 -3.619 -14.217 1.00 34.21 C ATOM 752 C VAL A 50 10.740 -2.321 -14.520 1.00 15.41 C ATOM 753 O VAL A 50 11.175 -2.091 -15.648 1.00 53.24 O ATOM 754 CB VAL A 50 11.031 -4.729 -13.934 1.00 35.01 C ATOM 755 CG1 VAL A 50 11.214 -4.918 -12.436 1.00 32.22 C ATOM 756 CG2 VAL A 50 10.606 -6.031 -14.596 1.00 14.00 C ATOM 0 H VAL A 50 9.590 -4.305 -16.156 1.00 32.22 H new ATOM 0 HA VAL A 50 9.376 -3.480 -13.335 1.00 34.21 H new ATOM 0 HB VAL A 50 11.989 -4.428 -14.358 1.00 35.01 H new ATOM 0 HG11 VAL A 50 11.945 -5.706 -12.255 1.00 32.22 H new ATOM 0 HG12 VAL A 50 11.567 -3.987 -11.992 1.00 32.22 H new ATOM 0 HG13 VAL A 50 10.261 -5.197 -11.985 1.00 32.22 H new ATOM 0 HG21 VAL A 50 11.345 -6.804 -14.386 1.00 14.00 H new ATOM 0 HG22 VAL A 50 9.637 -6.339 -14.204 1.00 14.00 H new ATOM 0 HG23 VAL A 50 10.531 -5.884 -15.673 1.00 14.00 H new ATOM 766 N ASP A 51 10.878 -1.475 -13.505 1.00 41.30 N ATOM 767 CA ASP A 51 11.566 -0.199 -13.662 1.00 3.42 C ATOM 768 C ASP A 51 12.569 0.020 -12.533 1.00 13.50 C ATOM 769 O ASP A 51 12.331 -0.376 -11.392 1.00 1.14 O ATOM 770 CB ASP A 51 10.556 0.949 -13.693 1.00 41.44 C ATOM 771 CG ASP A 51 9.576 0.827 -14.844 1.00 22.22 C ATOM 772 OD1 ASP A 51 9.935 1.221 -15.973 1.00 55.24 O ATOM 773 OD2 ASP A 51 8.451 0.336 -14.615 1.00 24.44 O ATOM 0 H ASP A 51 10.523 -1.650 -12.565 1.00 41.30 H new ATOM 0 HA ASP A 51 12.109 -0.221 -14.607 1.00 3.42 H new ATOM 0 HB2 ASP A 51 10.006 0.971 -12.752 1.00 41.44 H new ATOM 0 HB3 ASP A 51 11.089 1.896 -13.773 1.00 41.44 H new ATOM 778 N CYS A 52 13.691 0.653 -12.860 1.00 13.15 N ATOM 779 CA CYS A 52 14.731 0.924 -11.875 1.00 31.04 C ATOM 780 C CYS A 52 14.910 2.426 -11.671 1.00 74.23 C ATOM 781 O CYS A 52 14.076 3.223 -12.100 1.00 43.14 O ATOM 782 CB CYS A 52 16.055 0.297 -12.315 1.00 20.43 C ATOM 783 SG CYS A 52 16.276 -1.429 -11.774 1.00 4.22 S ATOM 0 H CYS A 52 13.903 0.988 -13.800 1.00 13.15 H new ATOM 0 HA CYS A 52 14.423 0.481 -10.928 1.00 31.04 H new ATOM 0 HB2 CYS A 52 16.120 0.337 -13.402 1.00 20.43 H new ATOM 0 HB3 CYS A 52 16.877 0.897 -11.924 1.00 20.43 H new ATOM 788 N GLN A 53 16.002 2.802 -11.015 1.00 0.55 N ATOM 789 CA GLN A 53 16.290 4.208 -10.754 1.00 53.02 C ATOM 790 C GLN A 53 16.562 4.958 -12.054 1.00 64.30 C ATOM 791 O GLN A 53 17.619 4.798 -12.666 1.00 60.42 O ATOM 792 CB GLN A 53 17.489 4.339 -9.814 1.00 45.34 C ATOM 793 CG GLN A 53 18.118 5.724 -9.820 1.00 33.45 C ATOM 794 CD GLN A 53 19.606 5.688 -10.106 1.00 51.12 C ATOM 795 OE1 GLN A 53 20.428 5.845 -9.203 1.00 13.02 O ATOM 796 NE2 GLN A 53 19.961 5.481 -11.369 1.00 20.22 N ATOM 0 H GLN A 53 16.702 2.154 -10.654 1.00 0.55 H new ATOM 0 HA GLN A 53 15.415 4.650 -10.278 1.00 53.02 H new ATOM 0 HB2 GLN A 53 17.173 4.097 -8.799 1.00 45.34 H new ATOM 0 HB3 GLN A 53 18.244 3.605 -10.096 1.00 45.34 H new ATOM 0 HG2 GLN A 53 17.623 6.341 -10.570 1.00 33.45 H new ATOM 0 HG3 GLN A 53 17.949 6.200 -8.854 1.00 33.45 H new ATOM 0 HE21 GLN A 53 19.246 5.356 -12.086 1.00 20.22 H new ATOM 0 HE22 GLN A 53 20.948 5.447 -11.622 1.00 20.22 H new ATOM 805 N THR A 54 15.602 5.777 -12.472 1.00 4.24 N ATOM 806 CA THR A 54 15.738 6.550 -13.699 1.00 42.54 C ATOM 807 C THR A 54 15.495 8.034 -13.445 1.00 33.42 C ATOM 808 O THR A 54 14.756 8.419 -12.538 1.00 43.54 O ATOM 809 CB THR A 54 14.760 6.060 -14.783 1.00 71.14 C ATOM 810 OG1 THR A 54 14.399 7.145 -15.645 1.00 10.20 O ATOM 811 CG2 THR A 54 13.508 5.467 -14.154 1.00 40.23 C ATOM 0 H THR A 54 14.721 5.922 -11.978 1.00 4.24 H new ATOM 0 HA THR A 54 16.760 6.407 -14.050 1.00 42.54 H new ATOM 0 HB THR A 54 15.257 5.284 -15.366 1.00 71.14 H new ATOM 0 HG1 THR A 54 13.778 6.824 -16.332 1.00 10.20 H new ATOM 0 HG21 THR A 54 12.832 5.128 -14.939 1.00 40.23 H new ATOM 0 HG22 THR A 54 13.783 4.623 -13.522 1.00 40.23 H new ATOM 0 HG23 THR A 54 13.010 6.225 -13.549 1.00 40.23 H new ATOM 819 N PRO A 55 16.128 8.887 -14.263 1.00 4.12 N ATOM 820 CA PRO A 55 15.995 10.342 -14.146 1.00 53.21 C ATOM 821 C PRO A 55 14.608 10.831 -14.550 1.00 40.13 C ATOM 822 O PRO A 55 14.083 10.445 -15.595 1.00 12.52 O ATOM 823 CB PRO A 55 17.053 10.875 -15.116 1.00 30.55 C ATOM 824 CG PRO A 55 17.235 9.784 -16.114 1.00 31.11 C ATOM 825 CD PRO A 55 17.024 8.497 -15.365 1.00 10.32 C ATOM 0 HA PRO A 55 16.129 10.682 -13.119 1.00 53.21 H new ATOM 0 HB2 PRO A 55 16.723 11.798 -15.594 1.00 30.55 H new ATOM 0 HB3 PRO A 55 17.986 11.099 -14.600 1.00 30.55 H new ATOM 0 HG2 PRO A 55 16.521 9.881 -16.932 1.00 31.11 H new ATOM 0 HG3 PRO A 55 18.231 9.820 -16.554 1.00 31.11 H new ATOM 0 HD2 PRO A 55 16.573 7.733 -15.998 1.00 10.32 H new ATOM 0 HD3 PRO A 55 17.964 8.089 -14.994 1.00 10.32 H new ATOM 833 N VAL A 56 14.020 11.683 -13.717 1.00 34.04 N ATOM 834 CA VAL A 56 12.694 12.226 -13.988 1.00 40.13 C ATOM 835 C VAL A 56 12.582 13.668 -13.506 1.00 54.14 C ATOM 836 O VAL A 56 13.332 14.540 -13.944 1.00 23.01 O ATOM 837 CB VAL A 56 11.594 11.384 -13.315 1.00 52.21 C ATOM 838 CG1 VAL A 56 11.602 11.600 -11.809 1.00 64.44 C ATOM 839 CG2 VAL A 56 10.232 11.721 -13.902 1.00 55.04 C ATOM 0 H VAL A 56 14.441 12.012 -12.848 1.00 34.04 H new ATOM 0 HA VAL A 56 12.554 12.195 -15.069 1.00 40.13 H new ATOM 0 HB VAL A 56 11.798 10.331 -13.508 1.00 52.21 H new ATOM 0 HG11 VAL A 56 10.818 10.997 -11.351 1.00 64.44 H new ATOM 0 HG12 VAL A 56 12.570 11.305 -11.404 1.00 64.44 H new ATOM 0 HG13 VAL A 56 11.424 12.653 -11.592 1.00 64.44 H new ATOM 0 HG21 VAL A 56 9.466 11.117 -13.415 1.00 55.04 H new ATOM 0 HG22 VAL A 56 10.018 12.777 -13.741 1.00 55.04 H new ATOM 0 HG23 VAL A 56 10.235 11.510 -14.971 1.00 55.04 H new TER 849 VAL A 56