USER MOD reduce.3.24.130724 H: found=0, std=0, add=617, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 613 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 20 HIS : no HD1:sc= -0.331 X(o=-0.33,f=-0.0025) USER MOD Single : A 21 MET CE :methyl -131:sc= 0 (180deg=-1.24) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -68:sc= 1.18 USER MOD Single : A 37 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.46) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -173:sc= 0.75 USER MOD Single : A 48 HIS : no HD1:sc= -1.77 X(o=-1.8,f=-1.7) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -4.62 K(o=-4.6,f=-6.2) USER MOD Single : A 65 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.272) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 SER OG : rot -15:sc= 0.745 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.0716 USER MOD Single : A 74 HIS : no HD1:sc= -0.505 K(o=-0.51,f=-1.3) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 SER OG : rot 180:sc= -0.102 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 99 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 20 11.037 -4.626 -6.125 1.00 41.34 N ATOM 2 CA HIS A 20 11.251 -4.152 -7.488 1.00 45.11 C ATOM 3 C HIS A 20 11.301 -2.628 -7.532 1.00 11.42 C ATOM 4 O HIS A 20 12.351 -2.038 -7.787 1.00 33.33 O ATOM 5 CB HIS A 20 10.144 -4.664 -8.409 1.00 33.50 C ATOM 6 CG HIS A 20 10.151 -6.152 -8.584 1.00 40.13 C ATOM 7 ND1 HIS A 20 10.105 -6.764 -9.819 1.00 31.42 N ATOM 8 CD2 HIS A 20 10.201 -7.151 -7.672 1.00 42.41 C ATOM 9 CE1 HIS A 20 10.125 -8.076 -9.658 1.00 54.54 C ATOM 10 NE2 HIS A 20 10.183 -8.336 -8.365 1.00 24.12 N ATOM 0 HA HIS A 20 12.209 -4.540 -7.834 1.00 45.11 H new ATOM 0 HB2 HIS A 20 9.178 -4.358 -8.007 1.00 33.50 H new ATOM 0 HB3 HIS A 20 10.247 -4.191 -9.386 1.00 33.50 H new ATOM 0 HD2 HIS A 20 10.247 -7.037 -6.599 1.00 42.41 H new ATOM 0 HE1 HIS A 20 10.098 -8.810 -10.450 1.00 54.54 H new ATOM 0 HE2 HIS A 20 10.210 -9.267 -7.948 1.00 24.12 H new ATOM 18 N MET A 21 10.159 -1.996 -7.282 1.00 55.13 N ATOM 19 CA MET A 21 10.073 -0.540 -7.293 1.00 34.21 C ATOM 20 C MET A 21 9.533 -0.018 -5.965 1.00 41.32 C ATOM 21 O MET A 21 9.984 1.011 -5.463 1.00 42.33 O ATOM 22 CB MET A 21 9.178 -0.069 -8.441 1.00 71.21 C ATOM 23 CG MET A 21 9.705 -0.445 -9.816 1.00 64.12 C ATOM 24 SD MET A 21 8.576 -1.518 -10.724 1.00 21.42 S ATOM 25 CE MET A 21 9.538 -1.853 -12.197 1.00 53.04 C ATOM 0 H MET A 21 9.281 -2.469 -7.069 1.00 55.13 H new ATOM 0 HA MET A 21 11.077 -0.143 -7.439 1.00 34.21 H new ATOM 0 HB2 MET A 21 8.183 -0.495 -8.313 1.00 71.21 H new ATOM 0 HB3 MET A 21 9.070 1.014 -8.386 1.00 71.21 H new ATOM 0 HG2 MET A 21 9.881 0.462 -10.394 1.00 64.12 H new ATOM 0 HG3 MET A 21 10.667 -0.946 -9.707 1.00 64.12 H new ATOM 0 HE1 MET A 21 8.922 -1.685 -13.080 1.00 53.04 H new ATOM 0 HE2 MET A 21 10.402 -1.189 -12.226 1.00 53.04 H new ATOM 0 HE3 MET A 21 9.876 -2.889 -12.183 1.00 53.04 H new ATOM 35 N ALA A 22 8.565 -0.734 -5.402 1.00 4.40 N ATOM 36 CA ALA A 22 7.966 -0.343 -4.132 1.00 3.40 C ATOM 37 C ALA A 22 7.343 1.046 -4.224 1.00 12.14 C ATOM 38 O ALA A 22 7.208 1.744 -3.219 1.00 24.11 O ATOM 39 CB ALA A 22 9.007 -0.384 -3.023 1.00 12.14 C ATOM 0 H ALA A 22 8.179 -1.588 -5.805 1.00 4.40 H new ATOM 0 HA ALA A 22 7.173 -1.054 -3.898 1.00 3.40 H new ATOM 0 HB1 ALA A 22 8.546 -0.090 -2.080 1.00 12.14 H new ATOM 0 HB2 ALA A 22 9.403 -1.395 -2.933 1.00 12.14 H new ATOM 0 HB3 ALA A 22 9.819 0.304 -3.260 1.00 12.14 H new ATOM 45 N ALA A 23 6.964 1.441 -5.435 1.00 4.02 N ATOM 46 CA ALA A 23 6.354 2.746 -5.657 1.00 30.13 C ATOM 47 C ALA A 23 5.797 2.858 -7.072 1.00 34.33 C ATOM 48 O ALA A 23 6.194 2.129 -7.981 1.00 22.22 O ATOM 49 CB ALA A 23 7.365 3.853 -5.397 1.00 22.33 C ATOM 0 H ALA A 23 7.069 0.876 -6.277 1.00 4.02 H new ATOM 0 HA ALA A 23 5.525 2.855 -4.958 1.00 30.13 H new ATOM 0 HB1 ALA A 23 6.895 4.822 -5.567 1.00 22.33 H new ATOM 0 HB2 ALA A 23 7.712 3.794 -4.365 1.00 22.33 H new ATOM 0 HB3 ALA A 23 8.213 3.737 -6.072 1.00 22.33 H new ATOM 55 N PRO A 24 4.853 3.791 -7.265 1.00 10.22 N ATOM 56 CA PRO A 24 4.221 4.020 -8.567 1.00 73.04 C ATOM 57 C PRO A 24 5.180 4.641 -9.577 1.00 4.14 C ATOM 58 O PRO A 24 5.917 5.573 -9.253 1.00 74.25 O ATOM 59 CB PRO A 24 3.083 4.991 -8.244 1.00 12.34 C ATOM 60 CG PRO A 24 3.527 5.697 -7.009 1.00 33.32 C ATOM 61 CD PRO A 24 4.331 4.696 -6.227 1.00 20.45 C ATOM 0 HA PRO A 24 3.888 3.089 -9.027 1.00 73.04 H new ATOM 0 HB2 PRO A 24 2.916 5.692 -9.062 1.00 12.34 H new ATOM 0 HB3 PRO A 24 2.144 4.461 -8.081 1.00 12.34 H new ATOM 0 HG2 PRO A 24 4.127 6.573 -7.255 1.00 33.32 H new ATOM 0 HG3 PRO A 24 2.672 6.048 -6.431 1.00 33.32 H new ATOM 0 HD2 PRO A 24 5.136 5.175 -5.670 1.00 20.45 H new ATOM 0 HD3 PRO A 24 3.715 4.163 -5.503 1.00 20.45 H new ATOM 69 N GLN A 25 5.166 4.119 -10.799 1.00 10.12 N ATOM 70 CA GLN A 25 6.036 4.624 -11.855 1.00 20.54 C ATOM 71 C GLN A 25 5.686 6.066 -12.205 1.00 45.03 C ATOM 72 O GLN A 25 6.538 6.828 -12.663 1.00 65.21 O ATOM 73 CB GLN A 25 5.926 3.742 -13.100 1.00 14.30 C ATOM 74 CG GLN A 25 4.565 3.809 -13.774 1.00 53.41 C ATOM 75 CD GLN A 25 4.143 2.481 -14.371 1.00 42.45 C ATOM 76 OE1 GLN A 25 3.614 1.615 -13.675 1.00 74.45 O ATOM 77 NE2 GLN A 25 4.376 2.315 -15.668 1.00 62.41 N ATOM 0 H GLN A 25 4.562 3.347 -11.082 1.00 10.12 H new ATOM 0 HA GLN A 25 7.063 4.598 -11.490 1.00 20.54 H new ATOM 0 HB2 GLN A 25 6.692 4.041 -13.816 1.00 14.30 H new ATOM 0 HB3 GLN A 25 6.135 2.709 -12.823 1.00 14.30 H new ATOM 0 HG2 GLN A 25 3.819 4.129 -13.047 1.00 53.41 H new ATOM 0 HG3 GLN A 25 4.590 4.565 -14.559 1.00 53.41 H new ATOM 0 HE21 GLN A 25 4.817 3.061 -16.206 1.00 62.41 H new ATOM 0 HE22 GLN A 25 4.114 1.442 -16.126 1.00 62.41 H new ATOM 86 N ASP A 26 4.429 6.434 -11.988 1.00 12.20 N ATOM 87 CA ASP A 26 3.966 7.786 -12.281 1.00 4.05 C ATOM 88 C ASP A 26 4.120 8.689 -11.061 1.00 24.14 C ATOM 89 O ASP A 26 3.199 9.421 -10.696 1.00 42.04 O ATOM 90 CB ASP A 26 2.505 7.762 -12.731 1.00 61.33 C ATOM 91 CG ASP A 26 2.161 6.509 -13.513 1.00 41.32 C ATOM 92 OD1 ASP A 26 1.757 5.509 -12.884 1.00 33.10 O ATOM 93 OD2 ASP A 26 2.295 6.530 -14.754 1.00 64.43 O ATOM 0 H ASP A 26 3.711 5.815 -11.610 1.00 12.20 H new ATOM 0 HA ASP A 26 4.580 8.187 -13.088 1.00 4.05 H new ATOM 0 HB2 ASP A 26 1.857 7.831 -11.857 1.00 61.33 H new ATOM 0 HB3 ASP A 26 2.303 8.638 -13.347 1.00 61.33 H new ATOM 98 N LEU A 27 5.289 8.631 -10.432 1.00 44.22 N ATOM 99 CA LEU A 27 5.564 9.443 -9.252 1.00 4.12 C ATOM 100 C LEU A 27 6.441 10.640 -9.606 1.00 65.31 C ATOM 101 O LEU A 27 7.578 10.479 -10.052 1.00 33.31 O ATOM 102 CB LEU A 27 6.246 8.598 -8.175 1.00 22.34 C ATOM 103 CG LEU A 27 6.859 9.368 -7.005 1.00 5.21 C ATOM 104 CD1 LEU A 27 6.113 9.064 -5.715 1.00 51.04 C ATOM 105 CD2 LEU A 27 8.336 9.031 -6.860 1.00 44.53 C ATOM 0 H LEU A 27 6.061 8.030 -10.720 1.00 44.22 H new ATOM 0 HA LEU A 27 4.614 9.814 -8.867 1.00 4.12 H new ATOM 0 HB2 LEU A 27 5.515 7.894 -7.777 1.00 22.34 H new ATOM 0 HB3 LEU A 27 7.032 8.009 -8.648 1.00 22.34 H new ATOM 0 HG LEU A 27 6.768 10.435 -7.211 1.00 5.21 H new ATOM 0 HD11 LEU A 27 6.564 9.621 -4.894 1.00 51.04 H new ATOM 0 HD12 LEU A 27 5.068 9.356 -5.821 1.00 51.04 H new ATOM 0 HD13 LEU A 27 6.171 7.996 -5.504 1.00 51.04 H new ATOM 0 HD21 LEU A 27 8.756 9.588 -6.022 1.00 44.53 H new ATOM 0 HD22 LEU A 27 8.449 7.962 -6.678 1.00 44.53 H new ATOM 0 HD23 LEU A 27 8.862 9.301 -7.776 1.00 44.53 H new ATOM 117 N ASP A 28 5.907 11.839 -9.403 1.00 22.21 N ATOM 118 CA ASP A 28 6.642 13.063 -9.698 1.00 4.33 C ATOM 119 C ASP A 28 8.055 13.000 -9.126 1.00 64.33 C ATOM 120 O ASP A 28 8.254 12.598 -7.980 1.00 30.45 O ATOM 121 CB ASP A 28 5.904 14.276 -9.130 1.00 55.22 C ATOM 122 CG ASP A 28 6.034 15.500 -10.015 1.00 41.05 C ATOM 123 OD1 ASP A 28 5.338 15.560 -11.050 1.00 40.23 O ATOM 124 OD2 ASP A 28 6.833 16.397 -9.674 1.00 2.31 O ATOM 0 H ASP A 28 4.968 11.989 -9.035 1.00 22.21 H new ATOM 0 HA ASP A 28 6.711 13.163 -10.781 1.00 4.33 H new ATOM 0 HB2 ASP A 28 4.849 14.031 -9.007 1.00 55.22 H new ATOM 0 HB3 ASP A 28 6.296 14.505 -8.139 1.00 55.22 H new ATOM 129 N ILE A 29 9.033 13.398 -9.933 1.00 71.24 N ATOM 130 CA ILE A 29 10.427 13.386 -9.508 1.00 31.23 C ATOM 131 C ILE A 29 10.632 14.254 -8.271 1.00 54.31 C ATOM 132 O ILE A 29 11.612 14.096 -7.544 1.00 73.30 O ATOM 133 CB ILE A 29 11.362 13.879 -10.628 1.00 31.11 C ATOM 134 CG1 ILE A 29 12.824 13.643 -10.242 1.00 53.35 C ATOM 135 CG2 ILE A 29 11.115 15.353 -10.914 1.00 34.42 C ATOM 136 CD1 ILE A 29 13.158 12.188 -10.003 1.00 24.25 C ATOM 0 H ILE A 29 8.885 13.733 -10.885 1.00 71.24 H new ATOM 0 HA ILE A 29 10.675 12.352 -9.269 1.00 31.23 H new ATOM 0 HB ILE A 29 11.149 13.313 -11.535 1.00 31.11 H new ATOM 0 HG12 ILE A 29 13.467 14.030 -11.032 1.00 53.35 H new ATOM 0 HG13 ILE A 29 13.050 14.212 -9.340 1.00 53.35 H new ATOM 0 HG21 ILE A 29 11.783 15.687 -11.708 1.00 34.42 H new ATOM 0 HG22 ILE A 29 10.081 15.495 -11.227 1.00 34.42 H new ATOM 0 HG23 ILE A 29 11.304 15.935 -10.012 1.00 34.42 H new ATOM 0 HD11 ILE A 29 14.210 12.096 -9.734 1.00 24.25 H new ATOM 0 HD12 ILE A 29 12.541 11.801 -9.192 1.00 24.25 H new ATOM 0 HD13 ILE A 29 12.964 11.616 -10.911 1.00 24.25 H new ATOM 148 N ALA A 30 9.699 15.172 -8.038 1.00 35.51 N ATOM 149 CA ALA A 30 9.774 16.063 -6.887 1.00 62.30 C ATOM 150 C ALA A 30 9.402 15.332 -5.601 1.00 63.14 C ATOM 151 O ALA A 30 9.958 15.605 -4.537 1.00 72.12 O ATOM 152 CB ALA A 30 8.868 17.268 -7.092 1.00 64.13 C ATOM 0 H ALA A 30 8.882 15.318 -8.632 1.00 35.51 H new ATOM 0 HA ALA A 30 10.804 16.408 -6.793 1.00 62.30 H new ATOM 0 HB1 ALA A 30 8.934 17.925 -6.225 1.00 64.13 H new ATOM 0 HB2 ALA A 30 9.181 17.811 -7.983 1.00 64.13 H new ATOM 0 HB3 ALA A 30 7.838 16.932 -7.215 1.00 64.13 H new ATOM 158 N VAL A 31 8.458 14.402 -5.707 1.00 24.14 N ATOM 159 CA VAL A 31 8.012 13.631 -4.552 1.00 44.21 C ATOM 160 C VAL A 31 9.048 12.585 -4.157 1.00 20.34 C ATOM 161 O VAL A 31 9.103 12.156 -3.004 1.00 74.51 O ATOM 162 CB VAL A 31 6.670 12.929 -4.830 1.00 52.43 C ATOM 163 CG1 VAL A 31 6.295 12.016 -3.673 1.00 72.25 C ATOM 164 CG2 VAL A 31 5.576 13.955 -5.087 1.00 1.13 C ATOM 0 H VAL A 31 7.988 14.164 -6.580 1.00 24.14 H new ATOM 0 HA VAL A 31 7.881 14.337 -3.732 1.00 44.21 H new ATOM 0 HB VAL A 31 6.779 12.316 -5.724 1.00 52.43 H new ATOM 0 HG11 VAL A 31 5.344 11.529 -3.888 1.00 72.25 H new ATOM 0 HG12 VAL A 31 7.069 11.260 -3.541 1.00 72.25 H new ATOM 0 HG13 VAL A 31 6.203 12.604 -2.760 1.00 72.25 H new ATOM 0 HG21 VAL A 31 4.634 13.442 -5.282 1.00 1.13 H new ATOM 0 HG22 VAL A 31 5.466 14.596 -4.212 1.00 1.13 H new ATOM 0 HG23 VAL A 31 5.843 14.563 -5.951 1.00 1.13 H new ATOM 174 N TRP A 32 9.868 12.179 -5.119 1.00 73.43 N ATOM 175 CA TRP A 32 10.903 11.182 -4.871 1.00 61.23 C ATOM 176 C TRP A 32 12.072 11.790 -4.105 1.00 44.42 C ATOM 177 O TRP A 32 12.483 11.273 -3.065 1.00 52.23 O ATOM 178 CB TRP A 32 11.396 10.589 -6.192 1.00 42.14 C ATOM 179 CG TRP A 32 12.236 9.360 -6.015 1.00 41.55 C ATOM 180 CD1 TRP A 32 11.863 8.192 -5.414 1.00 41.33 C ATOM 181 CD2 TRP A 32 13.591 9.180 -6.442 1.00 73.31 C ATOM 182 NE1 TRP A 32 12.904 7.296 -5.442 1.00 4.24 N ATOM 183 CE2 TRP A 32 13.975 7.877 -6.067 1.00 43.44 C ATOM 184 CE3 TRP A 32 14.516 9.990 -7.106 1.00 14.21 C ATOM 185 CZ2 TRP A 32 15.244 7.371 -6.334 1.00 64.41 C ATOM 186 CZ3 TRP A 32 15.775 9.486 -7.370 1.00 32.24 C ATOM 187 CH2 TRP A 32 16.130 8.186 -6.985 1.00 72.01 C ATOM 0 H TRP A 32 9.837 12.525 -6.078 1.00 73.43 H new ATOM 0 HA TRP A 32 10.469 10.388 -4.264 1.00 61.23 H new ATOM 0 HB2 TRP A 32 10.536 10.346 -6.816 1.00 42.14 H new ATOM 0 HB3 TRP A 32 11.975 11.342 -6.726 1.00 42.14 H new ATOM 0 HD1 TRP A 32 10.892 8.001 -4.980 1.00 41.33 H new ATOM 0 HE1 TRP A 32 12.883 6.351 -5.059 1.00 4.24 H new ATOM 0 HE3 TRP A 32 14.251 10.993 -7.408 1.00 14.21 H new ATOM 0 HZ2 TRP A 32 15.520 6.370 -6.038 1.00 64.41 H new ATOM 0 HZ3 TRP A 32 16.498 10.104 -7.882 1.00 32.24 H new ATOM 0 HH2 TRP A 32 17.122 7.820 -7.206 1.00 72.01 H new ATOM 198 N LEU A 33 12.605 12.891 -4.624 1.00 41.11 N ATOM 199 CA LEU A 33 13.728 13.571 -3.988 1.00 22.12 C ATOM 200 C LEU A 33 13.292 14.249 -2.693 1.00 74.20 C ATOM 201 O LEU A 33 14.105 14.488 -1.801 1.00 42.44 O ATOM 202 CB LEU A 33 14.330 14.605 -4.941 1.00 10.24 C ATOM 203 CG LEU A 33 15.287 14.063 -6.003 1.00 33.31 C ATOM 204 CD1 LEU A 33 15.118 14.821 -7.310 1.00 72.55 C ATOM 205 CD2 LEU A 33 16.726 14.148 -5.517 1.00 64.53 C ATOM 0 H LEU A 33 12.277 13.332 -5.484 1.00 41.11 H new ATOM 0 HA LEU A 33 14.484 12.824 -3.748 1.00 22.12 H new ATOM 0 HB2 LEU A 33 13.514 15.122 -5.446 1.00 10.24 H new ATOM 0 HB3 LEU A 33 14.861 15.350 -4.348 1.00 10.24 H new ATOM 0 HG LEU A 33 15.046 13.015 -6.181 1.00 33.31 H new ATOM 0 HD11 LEU A 33 15.807 14.422 -8.054 1.00 72.55 H new ATOM 0 HD12 LEU A 33 14.094 14.708 -7.666 1.00 72.55 H new ATOM 0 HD13 LEU A 33 15.331 15.878 -7.148 1.00 72.55 H new ATOM 0 HD21 LEU A 33 17.393 13.758 -6.286 1.00 64.53 H new ATOM 0 HD22 LEU A 33 16.979 15.188 -5.310 1.00 64.53 H new ATOM 0 HD23 LEU A 33 16.838 13.559 -4.607 1.00 64.53 H new ATOM 217 N ALA A 34 12.002 14.553 -2.596 1.00 54.55 N ATOM 218 CA ALA A 34 11.456 15.200 -1.409 1.00 60.42 C ATOM 219 C ALA A 34 11.628 14.318 -0.177 1.00 13.23 C ATOM 220 O ALA A 34 11.567 14.797 0.956 1.00 14.41 O ATOM 221 CB ALA A 34 9.987 15.536 -1.619 1.00 42.14 C ATOM 0 H ALA A 34 11.315 14.362 -3.325 1.00 54.55 H new ATOM 0 HA ALA A 34 12.008 16.125 -1.242 1.00 60.42 H new ATOM 0 HB1 ALA A 34 9.593 16.019 -0.725 1.00 42.14 H new ATOM 0 HB2 ALA A 34 9.886 16.210 -2.470 1.00 42.14 H new ATOM 0 HB3 ALA A 34 9.429 14.620 -1.813 1.00 42.14 H new ATOM 227 N THR A 35 11.842 13.026 -0.404 1.00 22.00 N ATOM 228 CA THR A 35 12.021 12.077 0.688 1.00 53.22 C ATOM 229 C THR A 35 13.332 12.326 1.424 1.00 44.14 C ATOM 230 O THR A 35 13.476 11.973 2.594 1.00 11.32 O ATOM 231 CB THR A 35 11.999 10.624 0.178 1.00 31.23 C ATOM 232 OG1 THR A 35 13.107 10.396 -0.700 1.00 31.34 O ATOM 233 CG2 THR A 35 10.698 10.326 -0.551 1.00 73.51 C ATOM 0 H THR A 35 11.896 12.612 -1.335 1.00 22.00 H new ATOM 0 HA THR A 35 11.188 12.226 1.376 1.00 53.22 H new ATOM 0 HB THR A 35 12.075 9.959 1.038 1.00 31.23 H new ATOM 0 HG1 THR A 35 12.982 10.911 -1.524 1.00 31.34 H new ATOM 0 HG21 THR A 35 10.706 9.294 -0.902 1.00 73.51 H new ATOM 0 HG22 THR A 35 9.858 10.472 0.129 1.00 73.51 H new ATOM 0 HG23 THR A 35 10.596 10.998 -1.403 1.00 73.51 H new ATOM 241 N VAL A 36 14.288 12.937 0.730 1.00 30.21 N ATOM 242 CA VAL A 36 15.588 13.235 1.319 1.00 62.23 C ATOM 243 C VAL A 36 15.808 14.739 1.433 1.00 12.13 C ATOM 244 O VAL A 36 16.930 15.199 1.646 1.00 41.35 O ATOM 245 CB VAL A 36 16.733 12.622 0.491 1.00 70.44 C ATOM 246 CG1 VAL A 36 16.693 11.103 0.566 1.00 21.05 C ATOM 247 CG2 VAL A 36 16.657 13.094 -0.954 1.00 24.34 C ATOM 0 H VAL A 36 14.186 13.235 -0.240 1.00 30.21 H new ATOM 0 HA VAL A 36 15.593 12.793 2.315 1.00 62.23 H new ATOM 0 HB VAL A 36 17.681 12.958 0.910 1.00 70.44 H new ATOM 0 HG11 VAL A 36 17.509 10.688 -0.025 1.00 21.05 H new ATOM 0 HG12 VAL A 36 16.799 10.787 1.604 1.00 21.05 H new ATOM 0 HG13 VAL A 36 15.742 10.744 0.173 1.00 21.05 H new ATOM 0 HG21 VAL A 36 17.473 12.651 -1.525 1.00 24.34 H new ATOM 0 HG22 VAL A 36 15.704 12.789 -1.387 1.00 24.34 H new ATOM 0 HG23 VAL A 36 16.739 14.180 -0.987 1.00 24.34 H new ATOM 257 N HIS A 37 14.728 15.502 1.292 1.00 62.30 N ATOM 258 CA HIS A 37 14.802 16.956 1.381 1.00 63.31 C ATOM 259 C HIS A 37 15.661 17.526 0.256 1.00 74.24 C ATOM 260 O HIS A 37 16.473 18.426 0.475 1.00 74.41 O ATOM 261 CB HIS A 37 15.372 17.377 2.736 1.00 60.41 C ATOM 262 CG HIS A 37 14.761 18.631 3.279 1.00 51.40 C ATOM 263 ND1 HIS A 37 13.407 18.890 3.233 1.00 43.54 N ATOM 264 CD2 HIS A 37 15.327 19.702 3.885 1.00 73.45 C ATOM 265 CE1 HIS A 37 13.167 20.066 3.785 1.00 42.45 C ATOM 266 NE2 HIS A 37 14.315 20.579 4.189 1.00 43.23 N ATOM 0 H HIS A 37 13.792 15.137 1.116 1.00 62.30 H new ATOM 0 HA HIS A 37 13.792 17.353 1.281 1.00 63.31 H new ATOM 0 HB2 HIS A 37 15.220 16.569 3.452 1.00 60.41 H new ATOM 0 HB3 HIS A 37 16.448 17.519 2.640 1.00 60.41 H new ATOM 0 HD2 HIS A 37 16.378 19.840 4.091 1.00 73.45 H new ATOM 0 HE1 HIS A 37 12.197 20.529 3.888 1.00 42.45 H new ATOM 0 HE2 HIS A 37 14.431 21.481 4.652 1.00 43.23 H new ATOM 274 N LEU A 38 15.476 16.996 -0.949 1.00 3.24 N ATOM 275 CA LEU A 38 16.234 17.452 -2.109 1.00 23.31 C ATOM 276 C LEU A 38 15.340 17.545 -3.341 1.00 61.11 C ATOM 277 O LEU A 38 15.818 17.475 -4.473 1.00 2.23 O ATOM 278 CB LEU A 38 17.403 16.504 -2.383 1.00 61.34 C ATOM 279 CG LEU A 38 18.412 16.335 -1.247 1.00 34.15 C ATOM 280 CD1 LEU A 38 19.341 15.164 -1.527 1.00 0.21 C ATOM 281 CD2 LEU A 38 19.209 17.615 -1.047 1.00 2.44 C ATOM 0 H LEU A 38 14.808 16.251 -1.148 1.00 3.24 H new ATOM 0 HA LEU A 38 16.624 18.446 -1.890 1.00 23.31 H new ATOM 0 HB2 LEU A 38 16.998 15.523 -2.631 1.00 61.34 H new ATOM 0 HB3 LEU A 38 17.935 16.861 -3.264 1.00 61.34 H new ATOM 0 HG LEU A 38 17.864 16.125 -0.329 1.00 34.15 H new ATOM 0 HD11 LEU A 38 20.052 15.060 -0.707 1.00 0.21 H new ATOM 0 HD12 LEU A 38 18.756 14.249 -1.618 1.00 0.21 H new ATOM 0 HD13 LEU A 38 19.882 15.343 -2.456 1.00 0.21 H new ATOM 0 HD21 LEU A 38 19.922 17.476 -0.234 1.00 2.44 H new ATOM 0 HD22 LEU A 38 19.746 17.856 -1.964 1.00 2.44 H new ATOM 0 HD23 LEU A 38 18.530 18.431 -0.799 1.00 2.44 H new ATOM 293 N GLU A 39 14.040 17.705 -3.112 1.00 64.02 N ATOM 294 CA GLU A 39 13.080 17.809 -4.205 1.00 2.44 C ATOM 295 C GLU A 39 13.455 18.945 -5.152 1.00 44.21 C ATOM 296 O GLU A 39 13.089 18.933 -6.327 1.00 22.21 O ATOM 297 CB GLU A 39 11.670 18.034 -3.654 1.00 44.41 C ATOM 298 CG GLU A 39 11.414 19.462 -3.201 1.00 45.13 C ATOM 299 CD GLU A 39 10.097 19.613 -2.465 1.00 44.44 C ATOM 300 OE1 GLU A 39 9.066 19.146 -2.991 1.00 60.42 O ATOM 301 OE2 GLU A 39 10.099 20.200 -1.363 1.00 13.03 O ATOM 0 H GLU A 39 13.628 17.765 -2.181 1.00 64.02 H new ATOM 0 HA GLU A 39 13.100 16.873 -4.763 1.00 2.44 H new ATOM 0 HB2 GLU A 39 10.943 17.769 -4.421 1.00 44.41 H new ATOM 0 HB3 GLU A 39 11.506 17.360 -2.813 1.00 44.41 H new ATOM 0 HG2 GLU A 39 12.228 19.785 -2.552 1.00 45.13 H new ATOM 0 HG3 GLU A 39 11.418 20.121 -4.069 1.00 45.13 H new ATOM 308 N GLN A 40 14.187 19.925 -4.631 1.00 62.14 N ATOM 309 CA GLN A 40 14.611 21.069 -5.430 1.00 72.34 C ATOM 310 C GLN A 40 15.423 20.617 -6.640 1.00 1.24 C ATOM 311 O GLN A 40 15.482 21.311 -7.655 1.00 15.20 O ATOM 312 CB GLN A 40 15.436 22.035 -4.579 1.00 21.13 C ATOM 313 CG GLN A 40 16.821 21.512 -4.235 1.00 24.21 C ATOM 314 CD GLN A 40 17.349 22.072 -2.929 1.00 21.23 C ATOM 315 OE1 GLN A 40 18.262 22.898 -2.918 1.00 22.21 O ATOM 316 NE2 GLN A 40 16.776 21.624 -1.818 1.00 14.23 N ATOM 0 H GLN A 40 14.498 19.950 -3.660 1.00 62.14 H new ATOM 0 HA GLN A 40 13.718 21.582 -5.786 1.00 72.34 H new ATOM 0 HB2 GLN A 40 15.536 22.981 -5.112 1.00 21.13 H new ATOM 0 HB3 GLN A 40 14.896 22.245 -3.656 1.00 21.13 H new ATOM 0 HG2 GLN A 40 16.789 20.424 -4.173 1.00 24.21 H new ATOM 0 HG3 GLN A 40 17.511 21.765 -5.040 1.00 24.21 H new ATOM 0 HE21 GLN A 40 16.022 20.939 -1.873 1.00 14.23 H new ATOM 0 HE22 GLN A 40 17.090 21.965 -0.909 1.00 14.23 H new ATOM 325 N TYR A 41 16.049 19.451 -6.524 1.00 15.12 N ATOM 326 CA TYR A 41 16.860 18.908 -7.607 1.00 0.13 C ATOM 327 C TYR A 41 15.979 18.363 -8.727 1.00 4.11 C ATOM 328 O TYR A 41 16.466 18.024 -9.805 1.00 62.10 O ATOM 329 CB TYR A 41 17.777 17.803 -7.080 1.00 61.12 C ATOM 330 CG TYR A 41 19.220 18.231 -6.937 1.00 22.43 C ATOM 331 CD1 TYR A 41 19.895 18.832 -7.992 1.00 60.01 C ATOM 332 CD2 TYR A 41 19.909 18.033 -5.747 1.00 22.34 C ATOM 333 CE1 TYR A 41 21.214 19.224 -7.866 1.00 72.21 C ATOM 334 CE2 TYR A 41 21.227 18.423 -5.611 1.00 64.31 C ATOM 335 CZ TYR A 41 21.875 19.018 -6.674 1.00 24.45 C ATOM 336 OH TYR A 41 23.189 19.406 -6.543 1.00 0.20 O ATOM 0 H TYR A 41 16.010 18.864 -5.691 1.00 15.12 H new ATOM 0 HA TYR A 41 17.470 19.716 -8.011 1.00 0.13 H new ATOM 0 HB2 TYR A 41 17.408 17.468 -6.110 1.00 61.12 H new ATOM 0 HB3 TYR A 41 17.725 16.948 -7.754 1.00 61.12 H new ATOM 0 HD1 TYR A 41 19.380 18.996 -8.927 1.00 60.01 H new ATOM 0 HD2 TYR A 41 19.405 17.566 -4.914 1.00 22.34 H new ATOM 0 HE1 TYR A 41 21.724 19.689 -8.697 1.00 72.21 H new ATOM 0 HE2 TYR A 41 21.747 18.263 -4.678 1.00 64.31 H new ATOM 0 HH TYR A 41 23.505 19.190 -5.641 1.00 0.20 H new ATOM 346 N ALA A 42 14.679 18.283 -8.463 1.00 24.22 N ATOM 347 CA ALA A 42 13.729 17.782 -9.448 1.00 41.11 C ATOM 348 C ALA A 42 13.780 18.608 -10.729 1.00 62.21 C ATOM 349 O ALA A 42 13.490 18.105 -11.815 1.00 15.32 O ATOM 350 CB ALA A 42 12.321 17.785 -8.872 1.00 71.40 C ATOM 0 H ALA A 42 14.260 18.559 -7.575 1.00 24.22 H new ATOM 0 HA ALA A 42 14.006 16.757 -9.696 1.00 41.11 H new ATOM 0 HB1 ALA A 42 11.622 17.408 -9.618 1.00 71.40 H new ATOM 0 HB2 ALA A 42 12.288 17.147 -7.989 1.00 71.40 H new ATOM 0 HB3 ALA A 42 12.043 18.802 -8.595 1.00 71.40 H new ATOM 356 N ASP A 43 14.150 19.876 -10.595 1.00 45.51 N ATOM 357 CA ASP A 43 14.240 20.772 -11.743 1.00 11.15 C ATOM 358 C ASP A 43 15.181 20.206 -12.802 1.00 11.35 C ATOM 359 O ASP A 43 14.753 19.842 -13.897 1.00 63.34 O ATOM 360 CB ASP A 43 14.722 22.155 -11.301 1.00 35.12 C ATOM 361 CG ASP A 43 13.832 23.269 -11.815 1.00 50.54 C ATOM 362 OD1 ASP A 43 13.963 23.632 -13.003 1.00 1.31 O ATOM 363 OD2 ASP A 43 13.005 23.780 -11.030 1.00 62.42 O ATOM 0 H ASP A 43 14.393 20.308 -9.703 1.00 45.51 H new ATOM 0 HA ASP A 43 13.245 20.865 -12.179 1.00 11.15 H new ATOM 0 HB2 ASP A 43 14.756 22.194 -10.212 1.00 35.12 H new ATOM 0 HB3 ASP A 43 15.740 22.313 -11.658 1.00 35.12 H new ATOM 368 N THR A 44 16.466 20.137 -12.468 1.00 31.42 N ATOM 369 CA THR A 44 17.468 19.618 -13.390 1.00 60.30 C ATOM 370 C THR A 44 17.092 18.225 -13.884 1.00 4.33 C ATOM 371 O THR A 44 17.403 17.852 -15.015 1.00 52.12 O ATOM 372 CB THR A 44 18.860 19.559 -12.732 1.00 73.34 C ATOM 373 OG1 THR A 44 19.805 18.977 -13.637 1.00 72.41 O ATOM 374 CG2 THR A 44 18.816 18.748 -11.446 1.00 3.33 C ATOM 0 H THR A 44 16.837 20.434 -11.566 1.00 31.42 H new ATOM 0 HA THR A 44 17.503 20.303 -14.237 1.00 60.30 H new ATOM 0 HB THR A 44 19.168 20.577 -12.491 1.00 73.34 H new ATOM 0 HG1 THR A 44 20.661 18.846 -13.177 1.00 72.41 H new ATOM 0 HG21 THR A 44 19.810 18.720 -10.999 1.00 3.33 H new ATOM 0 HG22 THR A 44 18.117 19.210 -10.748 1.00 3.33 H new ATOM 0 HG23 THR A 44 18.489 17.732 -11.668 1.00 3.33 H new ATOM 382 N PHE A 45 16.422 17.460 -13.029 1.00 12.33 N ATOM 383 CA PHE A 45 16.004 16.108 -13.378 1.00 74.24 C ATOM 384 C PHE A 45 14.989 16.130 -14.518 1.00 33.23 C ATOM 385 O PHE A 45 15.164 15.455 -15.533 1.00 1.35 O ATOM 386 CB PHE A 45 15.403 15.405 -12.159 1.00 2.41 C ATOM 387 CG PHE A 45 16.216 14.237 -11.680 1.00 31.32 C ATOM 388 CD1 PHE A 45 17.482 14.427 -11.149 1.00 53.22 C ATOM 389 CD2 PHE A 45 15.714 12.948 -11.759 1.00 60.34 C ATOM 390 CE1 PHE A 45 18.232 13.353 -10.708 1.00 52.44 C ATOM 391 CE2 PHE A 45 16.459 11.870 -11.320 1.00 24.12 C ATOM 392 CZ PHE A 45 17.720 12.073 -10.793 1.00 14.34 C ATOM 0 H PHE A 45 16.157 17.754 -12.089 1.00 12.33 H new ATOM 0 HA PHE A 45 16.884 15.557 -13.708 1.00 74.24 H new ATOM 0 HB2 PHE A 45 15.303 16.125 -11.347 1.00 2.41 H new ATOM 0 HB3 PHE A 45 14.399 15.061 -12.406 1.00 2.41 H new ATOM 0 HD1 PHE A 45 17.887 15.426 -11.079 1.00 53.22 H new ATOM 0 HD2 PHE A 45 14.728 12.784 -12.169 1.00 60.34 H new ATOM 0 HE1 PHE A 45 19.218 13.515 -10.297 1.00 52.44 H new ATOM 0 HE2 PHE A 45 16.056 10.870 -11.389 1.00 24.12 H new ATOM 0 HZ PHE A 45 18.304 11.233 -10.448 1.00 14.34 H new ATOM 402 N ARG A 46 13.927 16.909 -14.341 1.00 51.32 N ATOM 403 CA ARG A 46 12.883 17.018 -15.353 1.00 14.34 C ATOM 404 C ARG A 46 13.463 17.483 -16.685 1.00 53.21 C ATOM 405 O ARG A 46 13.141 16.934 -17.739 1.00 23.31 O ATOM 406 CB ARG A 46 11.795 17.990 -14.891 1.00 2.22 C ATOM 407 CG ARG A 46 11.132 17.586 -13.585 1.00 35.44 C ATOM 408 CD ARG A 46 10.664 18.800 -12.798 1.00 11.02 C ATOM 409 NE ARG A 46 9.378 18.568 -12.145 1.00 61.35 N ATOM 410 CZ ARG A 46 8.228 18.466 -12.803 1.00 23.22 C ATOM 411 NH1 ARG A 46 8.204 18.575 -14.124 1.00 23.20 N ATOM 412 NH2 ARG A 46 7.099 18.254 -12.139 1.00 24.15 N ATOM 0 H ARG A 46 13.767 17.474 -13.507 1.00 51.32 H new ATOM 0 HA ARG A 46 12.443 16.031 -15.493 1.00 14.34 H new ATOM 0 HB2 ARG A 46 12.231 18.982 -14.775 1.00 2.22 H new ATOM 0 HB3 ARG A 46 11.033 18.065 -15.667 1.00 2.22 H new ATOM 0 HG2 ARG A 46 10.282 16.936 -13.793 1.00 35.44 H new ATOM 0 HG3 ARG A 46 11.834 17.009 -12.983 1.00 35.44 H new ATOM 0 HD2 ARG A 46 11.411 19.055 -12.046 1.00 11.02 H new ATOM 0 HD3 ARG A 46 10.581 19.656 -13.468 1.00 11.02 H new ATOM 0 HE ARG A 46 9.362 18.480 -11.129 1.00 61.35 H new ATOM 0 HH11 ARG A 46 9.070 18.738 -14.638 1.00 23.20 H new ATOM 0 HH12 ARG A 46 7.320 18.496 -14.626 1.00 23.20 H new ATOM 0 HH21 ARG A 46 7.113 18.169 -11.123 1.00 24.15 H new ATOM 0 HH22 ARG A 46 6.217 18.176 -12.645 1.00 24.15 H new ATOM 426 N ARG A 47 14.318 18.499 -16.630 1.00 62.20 N ATOM 427 CA ARG A 47 14.942 19.039 -17.832 1.00 74.33 C ATOM 428 C ARG A 47 15.838 17.997 -18.495 1.00 32.42 C ATOM 429 O ARG A 47 16.222 18.141 -19.656 1.00 30.30 O ATOM 430 CB ARG A 47 15.758 20.287 -17.493 1.00 11.14 C ATOM 431 CG ARG A 47 15.885 21.265 -18.649 1.00 64.23 C ATOM 432 CD ARG A 47 14.761 22.288 -18.640 1.00 54.22 C ATOM 433 NE ARG A 47 15.057 23.434 -19.496 1.00 14.45 N ATOM 434 CZ ARG A 47 14.274 24.503 -19.589 1.00 13.54 C ATOM 435 NH1 ARG A 47 13.154 24.573 -18.882 1.00 73.45 N ATOM 436 NH2 ARG A 47 14.611 25.507 -20.389 1.00 71.41 N ATOM 0 H ARG A 47 14.594 18.965 -15.766 1.00 62.20 H new ATOM 0 HA ARG A 47 14.150 19.310 -18.531 1.00 74.33 H new ATOM 0 HB2 ARG A 47 15.294 20.795 -16.648 1.00 11.14 H new ATOM 0 HB3 ARG A 47 16.755 19.983 -17.174 1.00 11.14 H new ATOM 0 HG2 ARG A 47 16.845 21.778 -18.589 1.00 64.23 H new ATOM 0 HG3 ARG A 47 15.873 20.719 -19.592 1.00 64.23 H new ATOM 0 HD2 ARG A 47 13.838 21.815 -18.974 1.00 54.22 H new ATOM 0 HD3 ARG A 47 14.592 22.632 -17.620 1.00 54.22 H new ATOM 0 HE ARG A 47 15.911 23.412 -20.053 1.00 14.45 H new ATOM 0 HH11 ARG A 47 12.892 23.805 -18.265 1.00 73.45 H new ATOM 0 HH12 ARG A 47 12.555 25.395 -18.956 1.00 73.45 H new ATOM 0 HH21 ARG A 47 15.472 25.458 -20.933 1.00 71.41 H new ATOM 0 HH22 ARG A 47 14.009 26.327 -20.459 1.00 71.41 H new ATOM 450 N HIS A 48 16.168 16.947 -17.749 1.00 11.13 N ATOM 451 CA HIS A 48 17.019 15.880 -18.264 1.00 1.43 C ATOM 452 C HIS A 48 16.191 14.834 -19.003 1.00 21.42 C ATOM 453 O HIS A 48 16.735 13.911 -19.608 1.00 45.44 O ATOM 454 CB HIS A 48 17.794 15.222 -17.122 1.00 61.41 C ATOM 455 CG HIS A 48 19.259 15.077 -17.398 1.00 2.32 C ATOM 456 ND1 HIS A 48 19.922 13.870 -17.331 1.00 3.22 N ATOM 457 CD2 HIS A 48 20.190 15.997 -17.745 1.00 14.35 C ATOM 458 CE1 HIS A 48 21.198 14.054 -17.623 1.00 15.14 C ATOM 459 NE2 HIS A 48 21.386 15.336 -17.878 1.00 52.21 N ATOM 0 H HIS A 48 15.859 16.812 -16.786 1.00 11.13 H new ATOM 0 HA HIS A 48 17.727 16.320 -18.967 1.00 1.43 H new ATOM 0 HB2 HIS A 48 17.660 15.812 -16.216 1.00 61.41 H new ATOM 0 HB3 HIS A 48 17.370 14.237 -16.926 1.00 61.41 H new ATOM 0 HD2 HIS A 48 20.023 17.054 -17.890 1.00 14.35 H new ATOM 0 HE1 HIS A 48 21.957 13.287 -17.649 1.00 15.14 H new ATOM 0 HE2 HIS A 48 22.275 15.765 -18.132 1.00 52.21 H new ATOM 467 N GLY A 49 14.871 14.983 -18.948 1.00 10.03 N ATOM 468 CA GLY A 49 13.990 14.043 -19.615 1.00 75.00 C ATOM 469 C GLY A 49 13.412 13.014 -18.664 1.00 30.04 C ATOM 470 O GLY A 49 12.894 11.982 -19.093 1.00 12.22 O ATOM 0 H GLY A 49 14.396 15.738 -18.453 1.00 10.03 H new ATOM 0 HA2 GLY A 49 13.176 14.589 -20.093 1.00 75.00 H new ATOM 0 HA3 GLY A 49 14.540 13.533 -20.406 1.00 75.00 H new ATOM 474 N LEU A 50 13.502 13.293 -17.368 1.00 31.32 N ATOM 475 CA LEU A 50 12.985 12.382 -16.352 1.00 2.22 C ATOM 476 C LEU A 50 12.294 13.152 -15.232 1.00 15.45 C ATOM 477 O LEU A 50 12.937 13.596 -14.281 1.00 51.51 O ATOM 478 CB LEU A 50 14.119 11.532 -15.777 1.00 23.22 C ATOM 479 CG LEU A 50 15.517 12.150 -15.833 1.00 73.12 C ATOM 480 CD1 LEU A 50 16.344 11.709 -14.636 1.00 21.02 C ATOM 481 CD2 LEU A 50 16.214 11.775 -17.133 1.00 32.52 C ATOM 0 H LEU A 50 13.928 14.142 -16.996 1.00 31.32 H new ATOM 0 HA LEU A 50 12.252 11.728 -16.824 1.00 2.22 H new ATOM 0 HB2 LEU A 50 13.885 11.306 -14.737 1.00 23.22 H new ATOM 0 HB3 LEU A 50 14.142 10.583 -16.312 1.00 23.22 H new ATOM 0 HG LEU A 50 15.416 13.235 -15.798 1.00 73.12 H new ATOM 0 HD11 LEU A 50 17.335 12.159 -14.693 1.00 21.02 H new ATOM 0 HD12 LEU A 50 15.853 12.029 -13.717 1.00 21.02 H new ATOM 0 HD13 LEU A 50 16.437 10.623 -14.639 1.00 21.02 H new ATOM 0 HD21 LEU A 50 17.207 12.223 -17.156 1.00 32.52 H new ATOM 0 HD22 LEU A 50 16.304 10.691 -17.198 1.00 32.52 H new ATOM 0 HD23 LEU A 50 15.631 12.142 -17.978 1.00 32.52 H new ATOM 493 N ALA A 51 10.979 13.305 -15.350 1.00 14.14 N ATOM 494 CA ALA A 51 10.199 14.018 -14.345 1.00 70.50 C ATOM 495 C ALA A 51 9.490 13.045 -13.409 1.00 75.32 C ATOM 496 O ALA A 51 8.611 13.435 -12.639 1.00 43.54 O ATOM 497 CB ALA A 51 9.190 14.939 -15.015 1.00 64.33 C ATOM 0 H ALA A 51 10.431 12.945 -16.131 1.00 14.14 H new ATOM 0 HA ALA A 51 10.884 14.621 -13.749 1.00 70.50 H new ATOM 0 HB1 ALA A 51 8.615 15.465 -14.253 1.00 64.33 H new ATOM 0 HB2 ALA A 51 9.716 15.664 -15.637 1.00 64.33 H new ATOM 0 HB3 ALA A 51 8.516 14.349 -15.636 1.00 64.33 H new ATOM 503 N THR A 52 9.875 11.774 -13.480 1.00 40.45 N ATOM 504 CA THR A 52 9.275 10.745 -12.641 1.00 54.22 C ATOM 505 C THR A 52 10.304 9.697 -12.235 1.00 4.45 C ATOM 506 O THR A 52 11.270 9.450 -12.956 1.00 2.11 O ATOM 507 CB THR A 52 8.104 10.047 -13.359 1.00 64.23 C ATOM 508 OG1 THR A 52 8.570 9.422 -14.561 1.00 33.23 O ATOM 509 CG2 THR A 52 7.003 11.042 -13.693 1.00 20.30 C ATOM 0 H THR A 52 10.600 11.433 -14.111 1.00 40.45 H new ATOM 0 HA THR A 52 8.899 11.245 -11.749 1.00 54.22 H new ATOM 0 HB THR A 52 7.696 9.289 -12.690 1.00 64.23 H new ATOM 0 HG1 THR A 52 7.821 8.979 -15.011 1.00 33.23 H new ATOM 0 HG21 THR A 52 6.187 10.526 -14.199 1.00 20.30 H new ATOM 0 HG22 THR A 52 6.631 11.495 -12.774 1.00 20.30 H new ATOM 0 HG23 THR A 52 7.401 11.819 -14.345 1.00 20.30 H new ATOM 517 N ALA A 53 10.091 9.084 -11.075 1.00 23.00 N ATOM 518 CA ALA A 53 11.000 8.060 -10.574 1.00 1.40 C ATOM 519 C ALA A 53 11.069 6.873 -11.528 1.00 45.13 C ATOM 520 O ALA A 53 12.030 6.105 -11.510 1.00 60.30 O ATOM 521 CB ALA A 53 10.567 7.602 -9.189 1.00 43.31 C ATOM 0 H ALA A 53 9.297 9.279 -10.465 1.00 23.00 H new ATOM 0 HA ALA A 53 11.997 8.496 -10.506 1.00 1.40 H new ATOM 0 HB1 ALA A 53 11.254 6.837 -8.827 1.00 43.31 H new ATOM 0 HB2 ALA A 53 10.576 8.451 -8.506 1.00 43.31 H new ATOM 0 HB3 ALA A 53 9.560 7.189 -9.241 1.00 43.31 H new ATOM 527 N GLY A 54 10.043 6.729 -12.362 1.00 25.43 N ATOM 528 CA GLY A 54 10.008 5.632 -13.311 1.00 72.32 C ATOM 529 C GLY A 54 10.781 5.937 -14.579 1.00 22.43 C ATOM 530 O GLY A 54 11.189 5.026 -15.299 1.00 3.11 O ATOM 0 H GLY A 54 9.236 7.352 -12.397 1.00 25.43 H new ATOM 0 HA2 GLY A 54 10.421 4.738 -12.844 1.00 72.32 H new ATOM 0 HA3 GLY A 54 8.972 5.409 -13.566 1.00 72.32 H new ATOM 534 N ALA A 55 10.982 7.221 -14.853 1.00 11.41 N ATOM 535 CA ALA A 55 11.712 7.644 -16.042 1.00 34.20 C ATOM 536 C ALA A 55 13.178 7.911 -15.720 1.00 61.22 C ATOM 537 O ALA A 55 13.976 8.203 -16.611 1.00 35.42 O ATOM 538 CB ALA A 55 11.067 8.884 -16.644 1.00 62.40 C ATOM 0 H ALA A 55 10.650 7.987 -14.268 1.00 11.41 H new ATOM 0 HA ALA A 55 11.669 6.835 -16.771 1.00 34.20 H new ATOM 0 HB1 ALA A 55 11.622 9.189 -17.531 1.00 62.40 H new ATOM 0 HB2 ALA A 55 10.036 8.661 -16.920 1.00 62.40 H new ATOM 0 HB3 ALA A 55 11.080 9.692 -15.913 1.00 62.40 H new ATOM 544 N ALA A 56 13.526 7.810 -14.442 1.00 25.44 N ATOM 545 CA ALA A 56 14.897 8.039 -14.003 1.00 24.10 C ATOM 546 C ALA A 56 15.540 6.747 -13.510 1.00 73.43 C ATOM 547 O ALA A 56 16.760 6.663 -13.370 1.00 11.01 O ATOM 548 CB ALA A 56 14.932 9.098 -12.911 1.00 31.43 C ATOM 0 H ALA A 56 12.877 7.571 -13.692 1.00 25.44 H new ATOM 0 HA ALA A 56 15.471 8.396 -14.859 1.00 24.10 H new ATOM 0 HB1 ALA A 56 15.962 9.259 -12.593 1.00 31.43 H new ATOM 0 HB2 ALA A 56 14.521 10.031 -13.296 1.00 31.43 H new ATOM 0 HB3 ALA A 56 14.338 8.764 -12.061 1.00 31.43 H new ATOM 554 N ARG A 57 14.710 5.742 -13.249 1.00 25.54 N ATOM 555 CA ARG A 57 15.198 4.454 -12.769 1.00 60.25 C ATOM 556 C ARG A 57 16.333 3.940 -13.651 1.00 75.20 C ATOM 557 O ARG A 57 16.102 3.459 -14.760 1.00 11.42 O ATOM 558 CB ARG A 57 14.059 3.433 -12.738 1.00 63.35 C ATOM 559 CG ARG A 57 13.284 3.345 -14.043 1.00 63.11 C ATOM 560 CD ARG A 57 13.416 1.969 -14.678 1.00 11.24 C ATOM 561 NE ARG A 57 12.226 1.602 -15.440 1.00 54.01 N ATOM 562 CZ ARG A 57 11.094 1.186 -14.881 1.00 44.25 C ATOM 563 NH1 ARG A 57 11.000 1.086 -13.563 1.00 21.32 N ATOM 564 NH2 ARG A 57 10.054 0.870 -15.642 1.00 43.34 N ATOM 0 H ARG A 57 13.698 5.795 -13.362 1.00 25.54 H new ATOM 0 HA ARG A 57 15.581 4.592 -11.758 1.00 60.25 H new ATOM 0 HB2 ARG A 57 14.469 2.451 -12.502 1.00 63.35 H new ATOM 0 HB3 ARG A 57 13.371 3.693 -11.934 1.00 63.35 H new ATOM 0 HG2 ARG A 57 12.232 3.562 -13.858 1.00 63.11 H new ATOM 0 HG3 ARG A 57 13.649 4.103 -14.736 1.00 63.11 H new ATOM 0 HD2 ARG A 57 14.286 1.955 -15.335 1.00 11.24 H new ATOM 0 HD3 ARG A 57 13.592 1.226 -13.900 1.00 11.24 H new ATOM 0 HE ARG A 57 12.265 1.668 -16.457 1.00 54.01 H new ATOM 0 HH11 ARG A 57 11.797 1.329 -12.975 1.00 21.32 H new ATOM 0 HH12 ARG A 57 10.130 0.767 -13.137 1.00 21.32 H new ATOM 0 HH21 ARG A 57 10.123 0.946 -16.657 1.00 43.34 H new ATOM 0 HH22 ARG A 57 9.186 0.551 -15.212 1.00 43.34 H new ATOM 578 N GLY A 58 17.559 4.045 -13.149 1.00 44.34 N ATOM 579 CA GLY A 58 18.711 3.588 -13.904 1.00 63.13 C ATOM 580 C GLY A 58 19.900 4.518 -13.768 1.00 25.01 C ATOM 581 O GLY A 58 21.043 4.115 -13.991 1.00 73.44 O ATOM 0 H GLY A 58 17.775 4.438 -12.233 1.00 44.34 H new ATOM 0 HA2 GLY A 58 18.992 2.591 -13.564 1.00 63.13 H new ATOM 0 HA3 GLY A 58 18.440 3.501 -14.956 1.00 63.13 H new ATOM 585 N LEU A 59 19.634 5.767 -13.402 1.00 33.23 N ATOM 586 CA LEU A 59 20.691 6.758 -13.237 1.00 50.33 C ATOM 587 C LEU A 59 21.739 6.277 -12.239 1.00 35.14 C ATOM 588 O LEU A 59 21.415 5.606 -11.260 1.00 24.44 O ATOM 589 CB LEU A 59 20.100 8.090 -12.772 1.00 2.32 C ATOM 590 CG LEU A 59 19.790 9.108 -13.871 1.00 22.45 C ATOM 591 CD1 LEU A 59 19.082 10.322 -13.290 1.00 31.54 C ATOM 592 CD2 LEU A 59 21.066 9.525 -14.587 1.00 24.42 C ATOM 0 H LEU A 59 18.695 6.117 -13.214 1.00 33.23 H new ATOM 0 HA LEU A 59 21.176 6.900 -14.203 1.00 50.33 H new ATOM 0 HB2 LEU A 59 19.180 7.885 -12.225 1.00 2.32 H new ATOM 0 HB3 LEU A 59 20.795 8.547 -12.067 1.00 2.32 H new ATOM 0 HG LEU A 59 19.126 8.639 -14.597 1.00 22.45 H new ATOM 0 HD11 LEU A 59 18.870 11.035 -14.087 1.00 31.54 H new ATOM 0 HD12 LEU A 59 18.147 10.010 -12.824 1.00 31.54 H new ATOM 0 HD13 LEU A 59 19.721 10.793 -12.543 1.00 31.54 H new ATOM 0 HD21 LEU A 59 20.826 10.249 -15.365 1.00 24.42 H new ATOM 0 HD22 LEU A 59 21.754 9.975 -13.872 1.00 24.42 H new ATOM 0 HD23 LEU A 59 21.533 8.649 -15.038 1.00 24.42 H new ATOM 604 N GLY A 60 22.996 6.627 -12.493 1.00 30.25 N ATOM 605 CA GLY A 60 24.072 6.224 -11.606 1.00 33.42 C ATOM 606 C GLY A 60 24.889 7.401 -11.113 1.00 43.24 C ATOM 607 O GLY A 60 24.669 8.538 -11.532 1.00 51.04 O ATOM 0 H GLY A 60 23.289 7.182 -13.297 1.00 30.25 H new ATOM 0 HA2 GLY A 60 23.654 5.692 -10.751 1.00 33.42 H new ATOM 0 HA3 GLY A 60 24.726 5.525 -12.127 1.00 33.42 H new ATOM 611 N HIS A 61 25.835 7.130 -10.220 1.00 5.42 N ATOM 612 CA HIS A 61 26.689 8.177 -9.669 1.00 15.35 C ATOM 613 C HIS A 61 27.365 8.970 -10.783 1.00 32.00 C ATOM 614 O HIS A 61 27.333 10.200 -10.789 1.00 1.00 O ATOM 615 CB HIS A 61 27.745 7.570 -8.745 1.00 41.02 C ATOM 616 CG HIS A 61 27.396 7.663 -7.292 1.00 15.42 C ATOM 617 ND1 HIS A 61 26.800 8.774 -6.731 1.00 23.52 N ATOM 618 CD2 HIS A 61 27.559 6.776 -6.283 1.00 60.21 C ATOM 619 CE1 HIS A 61 26.614 8.565 -5.440 1.00 5.45 C ATOM 620 NE2 HIS A 61 27.066 7.360 -5.143 1.00 11.25 N ATOM 0 H HIS A 61 26.030 6.195 -9.862 1.00 5.42 H new ATOM 0 HA HIS A 61 26.062 8.857 -9.093 1.00 15.35 H new ATOM 0 HB2 HIS A 61 27.888 6.522 -9.009 1.00 41.02 H new ATOM 0 HB3 HIS A 61 28.697 8.074 -8.914 1.00 41.02 H new ATOM 0 HD2 HIS A 61 27.996 5.791 -6.360 1.00 60.21 H new ATOM 0 HE1 HIS A 61 26.168 9.261 -4.745 1.00 5.45 H new ATOM 0 HE2 HIS A 61 27.051 6.933 -4.217 1.00 11.25 H new ATOM 628 N GLU A 62 27.976 8.256 -11.723 1.00 43.33 N ATOM 629 CA GLU A 62 28.661 8.895 -12.841 1.00 63.52 C ATOM 630 C GLU A 62 27.699 9.765 -13.644 1.00 34.01 C ATOM 631 O GLU A 62 28.085 10.803 -14.179 1.00 53.51 O ATOM 632 CB GLU A 62 29.292 7.839 -13.752 1.00 34.32 C ATOM 633 CG GLU A 62 30.573 8.302 -14.424 1.00 61.42 C ATOM 634 CD GLU A 62 31.342 7.161 -15.062 1.00 60.03 C ATOM 635 OE1 GLU A 62 30.749 6.078 -15.249 1.00 30.32 O ATOM 636 OE2 GLU A 62 32.536 7.351 -15.375 1.00 11.02 O ATOM 0 H GLU A 62 28.011 7.237 -11.733 1.00 43.33 H new ATOM 0 HA GLU A 62 29.447 9.532 -12.435 1.00 63.52 H new ATOM 0 HB2 GLU A 62 29.502 6.944 -13.166 1.00 34.32 H new ATOM 0 HB3 GLU A 62 28.571 7.556 -14.519 1.00 34.32 H new ATOM 0 HG2 GLU A 62 30.332 9.043 -15.186 1.00 61.42 H new ATOM 0 HG3 GLU A 62 31.207 8.796 -13.688 1.00 61.42 H new ATOM 643 N GLU A 63 26.444 9.332 -13.723 1.00 1.24 N ATOM 644 CA GLU A 63 25.427 10.071 -14.461 1.00 12.20 C ATOM 645 C GLU A 63 24.953 11.286 -13.668 1.00 24.24 C ATOM 646 O GLU A 63 24.615 12.322 -14.240 1.00 52.45 O ATOM 647 CB GLU A 63 24.238 9.163 -14.782 1.00 51.34 C ATOM 648 CG GLU A 63 24.641 7.787 -15.284 1.00 22.24 C ATOM 649 CD GLU A 63 25.446 7.846 -16.567 1.00 42.13 C ATOM 650 OE1 GLU A 63 24.886 8.274 -17.599 1.00 23.24 O ATOM 651 OE2 GLU A 63 26.635 7.465 -16.541 1.00 71.01 O ATOM 0 H GLU A 63 26.108 8.474 -13.285 1.00 1.24 H new ATOM 0 HA GLU A 63 25.872 10.419 -15.393 1.00 12.20 H new ATOM 0 HB2 GLU A 63 23.627 9.049 -13.887 1.00 51.34 H new ATOM 0 HB3 GLU A 63 23.615 9.647 -15.534 1.00 51.34 H new ATOM 0 HG2 GLU A 63 25.226 7.281 -14.516 1.00 22.24 H new ATOM 0 HG3 GLU A 63 23.745 7.188 -15.449 1.00 22.24 H new ATOM 658 N LEU A 64 24.932 11.150 -12.346 1.00 51.14 N ATOM 659 CA LEU A 64 24.500 12.235 -11.473 1.00 14.43 C ATOM 660 C LEU A 64 25.500 13.387 -11.499 1.00 31.32 C ATOM 661 O LEU A 64 25.135 14.545 -11.298 1.00 41.40 O ATOM 662 CB LEU A 64 24.328 11.726 -10.041 1.00 1.15 C ATOM 663 CG LEU A 64 22.916 11.291 -9.648 1.00 30.25 C ATOM 664 CD1 LEU A 64 21.936 12.442 -9.815 1.00 64.13 C ATOM 665 CD2 LEU A 64 22.478 10.091 -10.475 1.00 23.23 C ATOM 0 H LEU A 64 25.209 10.299 -11.856 1.00 51.14 H new ATOM 0 HA LEU A 64 23.541 12.603 -11.839 1.00 14.43 H new ATOM 0 HB2 LEU A 64 25.001 10.881 -9.894 1.00 1.15 H new ATOM 0 HB3 LEU A 64 24.648 12.512 -9.357 1.00 1.15 H new ATOM 0 HG LEU A 64 22.926 10.999 -8.598 1.00 30.25 H new ATOM 0 HD11 LEU A 64 20.937 12.113 -9.530 1.00 64.13 H new ATOM 0 HD12 LEU A 64 22.239 13.273 -9.179 1.00 64.13 H new ATOM 0 HD13 LEU A 64 21.929 12.766 -10.856 1.00 64.13 H new ATOM 0 HD21 LEU A 64 21.471 9.795 -10.182 1.00 23.23 H new ATOM 0 HD22 LEU A 64 22.485 10.356 -11.532 1.00 23.23 H new ATOM 0 HD23 LEU A 64 23.164 9.261 -10.304 1.00 23.23 H new ATOM 677 N LYS A 65 26.763 13.060 -11.750 1.00 3.35 N ATOM 678 CA LYS A 65 27.817 14.066 -11.806 1.00 1.40 C ATOM 679 C LYS A 65 27.572 15.047 -12.948 1.00 42.41 C ATOM 680 O LYS A 65 27.751 16.255 -12.790 1.00 21.45 O ATOM 681 CB LYS A 65 29.182 13.396 -11.979 1.00 72.13 C ATOM 682 CG LYS A 65 29.691 12.718 -10.719 1.00 31.00 C ATOM 683 CD LYS A 65 31.205 12.592 -10.726 1.00 41.41 C ATOM 684 CE LYS A 65 31.649 11.183 -10.366 1.00 2.04 C ATOM 685 NZ LYS A 65 32.056 10.405 -11.568 1.00 44.03 N ATOM 0 H LYS A 65 27.082 12.106 -11.918 1.00 3.35 H new ATOM 0 HA LYS A 65 27.807 14.619 -10.867 1.00 1.40 H new ATOM 0 HB2 LYS A 65 29.116 12.657 -12.778 1.00 72.13 H new ATOM 0 HB3 LYS A 65 29.907 14.145 -12.297 1.00 72.13 H new ATOM 0 HG2 LYS A 65 29.377 13.289 -9.845 1.00 31.00 H new ATOM 0 HG3 LYS A 65 29.243 11.728 -10.631 1.00 31.00 H new ATOM 0 HD2 LYS A 65 31.588 12.855 -11.712 1.00 41.41 H new ATOM 0 HD3 LYS A 65 31.633 13.302 -10.018 1.00 41.41 H new ATOM 0 HE2 LYS A 65 32.483 11.233 -9.666 1.00 2.04 H new ATOM 0 HE3 LYS A 65 30.836 10.665 -9.857 1.00 2.04 H new ATOM 0 HZ1 LYS A 65 32.106 9.395 -11.327 1.00 44.03 H new ATOM 0 HZ2 LYS A 65 31.358 10.546 -12.326 1.00 44.03 H new ATOM 0 HZ3 LYS A 65 32.989 10.730 -11.893 1.00 44.03 H new ATOM 699 N GLN A 66 27.161 14.520 -14.097 1.00 1.41 N ATOM 700 CA GLN A 66 26.891 15.351 -15.264 1.00 41.15 C ATOM 701 C GLN A 66 25.501 15.972 -15.181 1.00 74.11 C ATOM 702 O GLN A 66 25.165 16.875 -15.949 1.00 22.21 O ATOM 703 CB GLN A 66 27.017 14.524 -16.545 1.00 45.11 C ATOM 704 CG GLN A 66 28.107 15.018 -17.483 1.00 61.12 C ATOM 705 CD GLN A 66 28.117 14.279 -18.807 1.00 31.33 C ATOM 706 OE1 GLN A 66 27.242 14.480 -19.650 1.00 22.12 O ATOM 707 NE2 GLN A 66 29.109 13.417 -18.996 1.00 42.05 N ATOM 0 H GLN A 66 27.008 13.522 -14.244 1.00 1.41 H new ATOM 0 HA GLN A 66 27.627 16.155 -15.284 1.00 41.15 H new ATOM 0 HB2 GLN A 66 27.220 13.487 -16.279 1.00 45.11 H new ATOM 0 HB3 GLN A 66 26.063 14.537 -17.071 1.00 45.11 H new ATOM 0 HG2 GLN A 66 27.967 16.083 -17.667 1.00 61.12 H new ATOM 0 HG3 GLN A 66 29.077 14.902 -16.999 1.00 61.12 H new ATOM 0 HE21 GLN A 66 29.813 13.282 -18.270 1.00 42.05 H new ATOM 0 HE22 GLN A 66 29.167 12.890 -19.867 1.00 42.05 H new ATOM 716 N LEU A 67 24.695 15.482 -14.245 1.00 51.52 N ATOM 717 CA LEU A 67 23.339 15.989 -14.061 1.00 43.13 C ATOM 718 C LEU A 67 23.359 17.389 -13.456 1.00 54.35 C ATOM 719 O LEU A 67 22.406 18.154 -13.605 1.00 24.11 O ATOM 720 CB LEU A 67 22.538 15.044 -13.164 1.00 1.54 C ATOM 721 CG LEU A 67 21.352 14.338 -13.822 1.00 0.45 C ATOM 722 CD1 LEU A 67 20.631 13.455 -12.815 1.00 2.31 C ATOM 723 CD2 LEU A 67 20.394 15.355 -14.424 1.00 54.14 C ATOM 0 H LEU A 67 24.957 14.735 -13.602 1.00 51.52 H new ATOM 0 HA LEU A 67 22.861 16.043 -15.039 1.00 43.13 H new ATOM 0 HB2 LEU A 67 23.216 14.285 -12.773 1.00 1.54 H new ATOM 0 HB3 LEU A 67 22.169 15.612 -12.310 1.00 1.54 H new ATOM 0 HG LEU A 67 21.730 13.705 -14.625 1.00 0.45 H new ATOM 0 HD11 LEU A 67 19.790 12.961 -13.301 1.00 2.31 H new ATOM 0 HD12 LEU A 67 21.321 12.704 -12.430 1.00 2.31 H new ATOM 0 HD13 LEU A 67 20.265 14.067 -11.991 1.00 2.31 H new ATOM 0 HD21 LEU A 67 19.556 14.835 -14.888 1.00 54.14 H new ATOM 0 HD22 LEU A 67 20.023 16.014 -13.639 1.00 54.14 H new ATOM 0 HD23 LEU A 67 20.916 15.946 -15.177 1.00 54.14 H new ATOM 735 N GLY A 68 24.452 17.719 -12.775 1.00 52.22 N ATOM 736 CA GLY A 68 24.576 19.028 -12.160 1.00 72.21 C ATOM 737 C GLY A 68 24.810 18.946 -10.665 1.00 20.33 C ATOM 738 O GLY A 68 24.666 19.939 -9.952 1.00 2.41 O ATOM 0 H GLY A 68 25.254 17.104 -12.638 1.00 52.22 H new ATOM 0 HA2 GLY A 68 25.401 19.568 -12.625 1.00 72.21 H new ATOM 0 HA3 GLY A 68 23.670 19.603 -12.352 1.00 72.21 H new ATOM 742 N ILE A 69 25.170 17.759 -10.188 1.00 61.22 N ATOM 743 CA ILE A 69 25.424 17.551 -8.768 1.00 12.41 C ATOM 744 C ILE A 69 26.918 17.436 -8.487 1.00 43.45 C ATOM 745 O ILE A 69 27.673 16.900 -9.299 1.00 1.24 O ATOM 746 CB ILE A 69 24.717 16.286 -8.249 1.00 34.43 C ATOM 747 CG1 ILE A 69 23.243 16.292 -8.661 1.00 43.54 C ATOM 748 CG2 ILE A 69 24.848 16.188 -6.736 1.00 42.21 C ATOM 749 CD1 ILE A 69 22.466 15.102 -8.146 1.00 33.14 C ATOM 0 H ILE A 69 25.292 16.927 -10.765 1.00 61.22 H new ATOM 0 HA ILE A 69 25.025 18.421 -8.246 1.00 12.41 H new ATOM 0 HB ILE A 69 25.196 15.413 -8.694 1.00 34.43 H new ATOM 0 HG12 ILE A 69 22.776 17.206 -8.295 1.00 43.54 H new ATOM 0 HG13 ILE A 69 23.179 16.314 -9.749 1.00 43.54 H new ATOM 0 HG21 ILE A 69 24.343 15.288 -6.385 1.00 42.21 H new ATOM 0 HG22 ILE A 69 25.903 16.142 -6.464 1.00 42.21 H new ATOM 0 HG23 ILE A 69 24.392 17.064 -6.274 1.00 42.21 H new ATOM 0 HD11 ILE A 69 21.430 15.173 -8.477 1.00 33.14 H new ATOM 0 HD12 ILE A 69 22.908 14.184 -8.533 1.00 33.14 H new ATOM 0 HD13 ILE A 69 22.499 15.090 -7.057 1.00 33.14 H new ATOM 761 N SER A 70 27.339 17.942 -7.332 1.00 53.24 N ATOM 762 CA SER A 70 28.744 17.898 -6.945 1.00 12.20 C ATOM 763 C SER A 70 28.897 18.065 -5.436 1.00 72.31 C ATOM 764 O SER A 70 29.936 18.512 -4.952 1.00 61.12 O ATOM 765 CB SER A 70 29.530 18.991 -7.672 1.00 72.24 C ATOM 766 OG SER A 70 29.415 18.852 -9.078 1.00 22.51 O ATOM 0 H SER A 70 26.727 18.387 -6.648 1.00 53.24 H new ATOM 0 HA SER A 70 29.143 16.924 -7.228 1.00 12.20 H new ATOM 0 HB2 SER A 70 29.162 19.971 -7.369 1.00 72.24 H new ATOM 0 HB3 SER A 70 30.580 18.942 -7.383 1.00 72.24 H new ATOM 0 HG SER A 70 29.067 17.961 -9.291 1.00 22.51 H new ATOM 772 N ALA A 71 27.853 17.701 -4.698 1.00 52.53 N ATOM 773 CA ALA A 71 27.871 17.808 -3.245 1.00 14.23 C ATOM 774 C ALA A 71 28.325 16.501 -2.604 1.00 3.42 C ATOM 775 O ALA A 71 28.740 16.477 -1.444 1.00 51.14 O ATOM 776 CB ALA A 71 26.495 18.201 -2.728 1.00 13.34 C ATOM 0 H ALA A 71 26.985 17.330 -5.083 1.00 52.53 H new ATOM 0 HA ALA A 71 28.586 18.584 -2.971 1.00 14.23 H new ATOM 0 HB1 ALA A 71 26.523 18.277 -1.641 1.00 13.34 H new ATOM 0 HB2 ALA A 71 26.208 19.163 -3.152 1.00 13.34 H new ATOM 0 HB3 ALA A 71 25.767 17.444 -3.020 1.00 13.34 H new ATOM 782 N THR A 72 28.244 15.415 -3.365 1.00 64.51 N ATOM 783 CA THR A 72 28.646 14.104 -2.871 1.00 33.51 C ATOM 784 C THR A 72 27.638 13.564 -1.863 1.00 33.21 C ATOM 785 O THR A 72 26.927 12.597 -2.137 1.00 44.52 O ATOM 786 CB THR A 72 30.037 14.153 -2.212 1.00 1.40 C ATOM 787 OG1 THR A 72 30.898 15.026 -2.951 1.00 44.24 O ATOM 788 CG2 THR A 72 30.653 12.764 -2.143 1.00 1.14 C ATOM 0 H THR A 72 27.903 15.417 -4.326 1.00 64.51 H new ATOM 0 HA THR A 72 28.685 13.440 -3.734 1.00 33.51 H new ATOM 0 HB THR A 72 29.920 14.532 -1.197 1.00 1.40 H new ATOM 0 HG1 THR A 72 31.780 15.053 -2.525 1.00 44.24 H new ATOM 0 HG21 THR A 72 31.635 12.824 -1.674 1.00 1.14 H new ATOM 0 HG22 THR A 72 30.010 12.109 -1.555 1.00 1.14 H new ATOM 0 HG23 THR A 72 30.757 12.361 -3.151 1.00 1.14 H new ATOM 796 N GLY A 73 27.580 14.195 -0.694 1.00 50.21 N ATOM 797 CA GLY A 73 26.655 13.764 0.337 1.00 34.12 C ATOM 798 C GLY A 73 25.232 13.646 -0.173 1.00 0.14 C ATOM 799 O GLY A 73 24.458 12.818 0.310 1.00 44.15 O ATOM 0 H GLY A 73 28.158 14.997 -0.443 1.00 50.21 H new ATOM 0 HA2 GLY A 73 26.978 12.800 0.730 1.00 34.12 H new ATOM 0 HA3 GLY A 73 26.683 14.472 1.165 1.00 34.12 H new ATOM 803 N HIS A 74 24.884 14.478 -1.150 1.00 24.51 N ATOM 804 CA HIS A 74 23.544 14.464 -1.725 1.00 20.41 C ATOM 805 C HIS A 74 23.412 13.358 -2.768 1.00 52.21 C ATOM 806 O HIS A 74 22.366 12.718 -2.879 1.00 23.44 O ATOM 807 CB HIS A 74 23.223 15.818 -2.357 1.00 3.40 C ATOM 808 CG HIS A 74 23.430 16.976 -1.430 1.00 4.14 C ATOM 809 ND1 HIS A 74 23.517 18.282 -1.864 1.00 25.02 N ATOM 810 CD2 HIS A 74 23.566 17.019 -0.084 1.00 22.15 C ATOM 811 CE1 HIS A 74 23.700 19.078 -0.825 1.00 74.32 C ATOM 812 NE2 HIS A 74 23.732 18.336 0.267 1.00 4.13 N ATOM 0 H HIS A 74 25.511 15.170 -1.560 1.00 24.51 H new ATOM 0 HA HIS A 74 22.833 14.269 -0.922 1.00 20.41 H new ATOM 0 HB2 HIS A 74 23.847 15.954 -3.240 1.00 3.40 H new ATOM 0 HB3 HIS A 74 22.187 15.815 -2.696 1.00 3.40 H new ATOM 0 HD2 HIS A 74 23.547 16.174 0.589 1.00 22.15 H new ATOM 0 HE1 HIS A 74 23.805 20.152 -0.863 1.00 74.32 H new ATOM 0 HE2 HIS A 74 23.859 18.685 1.217 1.00 4.13 H new ATOM 820 N ARG A 75 24.478 13.141 -3.531 1.00 70.22 N ATOM 821 CA ARG A 75 24.480 12.114 -4.567 1.00 11.44 C ATOM 822 C ARG A 75 24.179 10.742 -3.972 1.00 71.30 C ATOM 823 O ARG A 75 23.278 10.039 -4.430 1.00 32.43 O ATOM 824 CB ARG A 75 25.831 12.086 -5.284 1.00 52.21 C ATOM 825 CG ARG A 75 25.715 11.991 -6.797 1.00 22.54 C ATOM 826 CD ARG A 75 27.077 12.084 -7.466 1.00 62.24 C ATOM 827 NE ARG A 75 27.824 13.260 -7.027 1.00 72.40 N ATOM 828 CZ ARG A 75 29.146 13.362 -7.104 1.00 20.51 C ATOM 829 NH1 ARG A 75 29.863 12.363 -7.601 1.00 4.40 N ATOM 830 NH2 ARG A 75 29.753 14.464 -6.684 1.00 22.14 N ATOM 0 H ARG A 75 25.351 13.662 -3.452 1.00 70.22 H new ATOM 0 HA ARG A 75 23.699 12.358 -5.287 1.00 11.44 H new ATOM 0 HB2 ARG A 75 26.388 12.987 -5.027 1.00 52.21 H new ATOM 0 HB3 ARG A 75 26.410 11.238 -4.918 1.00 52.21 H new ATOM 0 HG2 ARG A 75 25.239 11.049 -7.068 1.00 22.54 H new ATOM 0 HG3 ARG A 75 25.072 12.791 -7.165 1.00 22.54 H new ATOM 0 HD2 ARG A 75 27.652 11.185 -7.243 1.00 62.24 H new ATOM 0 HD3 ARG A 75 26.948 12.120 -8.548 1.00 62.24 H new ATOM 0 HE ARG A 75 27.302 14.046 -6.640 1.00 72.40 H new ATOM 0 HH11 ARG A 75 29.399 11.514 -7.925 1.00 4.40 H new ATOM 0 HH12 ARG A 75 30.878 12.443 -7.659 1.00 4.40 H new ATOM 0 HH21 ARG A 75 29.204 15.234 -6.301 1.00 22.14 H new ATOM 0 HH22 ARG A 75 30.768 14.541 -6.744 1.00 22.14 H new ATOM 844 N LYS A 76 24.940 10.366 -2.950 1.00 33.14 N ATOM 845 CA LYS A 76 24.755 9.078 -2.291 1.00 3.32 C ATOM 846 C LYS A 76 23.406 9.018 -1.582 1.00 71.02 C ATOM 847 O LYS A 76 22.936 7.942 -1.213 1.00 30.24 O ATOM 848 CB LYS A 76 25.883 8.830 -1.286 1.00 14.32 C ATOM 849 CG LYS A 76 27.271 8.904 -1.898 1.00 54.32 C ATOM 850 CD LYS A 76 28.345 9.023 -0.831 1.00 24.22 C ATOM 851 CE LYS A 76 28.350 7.814 0.092 1.00 21.21 C ATOM 852 NZ LYS A 76 29.664 7.113 0.081 1.00 32.33 N ATOM 0 H LYS A 76 25.691 10.935 -2.560 1.00 33.14 H new ATOM 0 HA LYS A 76 24.779 8.301 -3.055 1.00 3.32 H new ATOM 0 HB2 LYS A 76 25.810 9.563 -0.483 1.00 14.32 H new ATOM 0 HB3 LYS A 76 25.746 7.847 -0.834 1.00 14.32 H new ATOM 0 HG2 LYS A 76 27.452 8.014 -2.500 1.00 54.32 H new ATOM 0 HG3 LYS A 76 27.328 9.760 -2.570 1.00 54.32 H new ATOM 0 HD2 LYS A 76 29.321 9.124 -1.305 1.00 24.22 H new ATOM 0 HD3 LYS A 76 28.180 9.928 -0.246 1.00 24.22 H new ATOM 0 HE2 LYS A 76 28.117 8.132 1.108 1.00 21.21 H new ATOM 0 HE3 LYS A 76 27.566 7.121 -0.213 1.00 21.21 H new ATOM 0 HZ1 LYS A 76 29.627 6.295 0.722 1.00 32.33 H new ATOM 0 HZ2 LYS A 76 29.876 6.787 -0.884 1.00 32.33 H new ATOM 0 HZ3 LYS A 76 30.409 7.767 0.397 1.00 32.33 H new ATOM 866 N ARG A 77 22.787 10.180 -1.397 1.00 63.43 N ATOM 867 CA ARG A 77 21.492 10.258 -0.733 1.00 53.04 C ATOM 868 C ARG A 77 20.368 9.860 -1.686 1.00 31.45 C ATOM 869 O ARG A 77 19.300 9.423 -1.253 1.00 45.43 O ATOM 870 CB ARG A 77 21.250 11.674 -0.206 1.00 31.50 C ATOM 871 CG ARG A 77 20.152 11.754 0.842 1.00 74.23 C ATOM 872 CD ARG A 77 20.292 13.000 1.702 1.00 42.03 C ATOM 873 NE ARG A 77 21.338 12.854 2.711 1.00 73.42 N ATOM 874 CZ ARG A 77 21.770 13.853 3.471 1.00 2.14 C ATOM 875 NH1 ARG A 77 21.250 15.065 3.338 1.00 15.22 N ATOM 876 NH2 ARG A 77 22.725 13.641 4.368 1.00 42.11 N ATOM 0 H ARG A 77 23.162 11.080 -1.698 1.00 63.43 H new ATOM 0 HA ARG A 77 21.499 9.561 0.105 1.00 53.04 H new ATOM 0 HB2 ARG A 77 22.177 12.057 0.221 1.00 31.50 H new ATOM 0 HB3 ARG A 77 20.991 12.324 -1.042 1.00 31.50 H new ATOM 0 HG2 ARG A 77 19.179 11.757 0.351 1.00 74.23 H new ATOM 0 HG3 ARG A 77 20.187 10.868 1.475 1.00 74.23 H new ATOM 0 HD2 ARG A 77 20.519 13.856 1.066 1.00 42.03 H new ATOM 0 HD3 ARG A 77 19.342 13.210 2.193 1.00 42.03 H new ATOM 0 HE ARG A 77 21.760 11.934 2.839 1.00 73.42 H new ATOM 0 HH11 ARG A 77 20.516 15.232 2.650 1.00 15.22 H new ATOM 0 HH12 ARG A 77 21.584 15.830 3.924 1.00 15.22 H new ATOM 0 HH21 ARG A 77 23.128 12.710 4.474 1.00 42.11 H new ATOM 0 HH22 ARG A 77 23.056 14.409 4.951 1.00 42.11 H new ATOM 890 N ILE A 78 20.616 10.013 -2.982 1.00 15.11 N ATOM 891 CA ILE A 78 19.625 9.669 -3.994 1.00 60.13 C ATOM 892 C ILE A 78 19.730 8.200 -4.389 1.00 34.54 C ATOM 893 O ILE A 78 18.761 7.446 -4.280 1.00 64.24 O ATOM 894 CB ILE A 78 19.783 10.539 -5.255 1.00 15.51 C ATOM 895 CG1 ILE A 78 19.484 12.005 -4.930 1.00 24.40 C ATOM 896 CG2 ILE A 78 18.866 10.040 -6.362 1.00 21.33 C ATOM 897 CD1 ILE A 78 20.651 12.931 -5.192 1.00 1.11 C ATOM 0 H ILE A 78 21.494 10.373 -3.356 1.00 15.11 H new ATOM 0 HA ILE A 78 18.646 9.856 -3.553 1.00 60.13 H new ATOM 0 HB ILE A 78 20.814 10.465 -5.602 1.00 15.51 H new ATOM 0 HG12 ILE A 78 18.630 12.333 -5.522 1.00 24.40 H new ATOM 0 HG13 ILE A 78 19.195 12.085 -3.882 1.00 24.40 H new ATOM 0 HG21 ILE A 78 18.989 10.665 -7.246 1.00 21.33 H new ATOM 0 HG22 ILE A 78 19.120 9.009 -6.608 1.00 21.33 H new ATOM 0 HG23 ILE A 78 17.830 10.088 -6.026 1.00 21.33 H new ATOM 0 HD11 ILE A 78 20.368 13.953 -4.940 1.00 1.11 H new ATOM 0 HD12 ILE A 78 21.500 12.628 -4.580 1.00 1.11 H new ATOM 0 HD13 ILE A 78 20.926 12.880 -6.245 1.00 1.11 H new ATOM 909 N LEU A 79 20.911 7.798 -4.845 1.00 31.14 N ATOM 910 CA LEU A 79 21.144 6.417 -5.254 1.00 11.15 C ATOM 911 C LEU A 79 20.785 5.449 -4.131 1.00 21.30 C ATOM 912 O LEU A 79 20.310 4.341 -4.382 1.00 25.24 O ATOM 913 CB LEU A 79 22.606 6.225 -5.661 1.00 32.24 C ATOM 914 CG LEU A 79 22.992 6.750 -7.044 1.00 2.55 C ATOM 915 CD1 LEU A 79 24.462 6.481 -7.326 1.00 21.34 C ATOM 916 CD2 LEU A 79 22.117 6.121 -8.117 1.00 71.32 C ATOM 0 H LEU A 79 21.722 8.409 -4.941 1.00 31.14 H new ATOM 0 HA LEU A 79 20.504 6.204 -6.110 1.00 11.15 H new ATOM 0 HB2 LEU A 79 23.236 6.716 -4.919 1.00 32.24 H new ATOM 0 HB3 LEU A 79 22.837 5.160 -5.621 1.00 32.24 H new ATOM 0 HG LEU A 79 22.832 7.828 -7.060 1.00 2.55 H new ATOM 0 HD11 LEU A 79 24.718 6.862 -8.315 1.00 21.34 H new ATOM 0 HD12 LEU A 79 25.074 6.981 -6.575 1.00 21.34 H new ATOM 0 HD13 LEU A 79 24.649 5.408 -7.291 1.00 21.34 H new ATOM 0 HD21 LEU A 79 22.406 6.507 -9.095 1.00 71.32 H new ATOM 0 HD22 LEU A 79 22.244 5.039 -8.102 1.00 71.32 H new ATOM 0 HD23 LEU A 79 21.073 6.366 -7.925 1.00 71.32 H new ATOM 928 N ARG A 80 21.013 5.875 -2.893 1.00 43.21 N ATOM 929 CA ARG A 80 20.713 5.046 -1.732 1.00 1.31 C ATOM 930 C ARG A 80 19.217 4.761 -1.639 1.00 51.45 C ATOM 931 O ARG A 80 18.797 3.786 -1.015 1.00 41.02 O ATOM 932 CB ARG A 80 21.193 5.732 -0.451 1.00 54.34 C ATOM 933 CG ARG A 80 20.758 5.021 0.820 1.00 40.32 C ATOM 934 CD ARG A 80 21.289 3.597 0.871 1.00 41.30 C ATOM 935 NE ARG A 80 21.364 3.090 2.238 1.00 20.14 N ATOM 936 CZ ARG A 80 20.299 2.751 2.956 1.00 13.41 C ATOM 937 NH1 ARG A 80 19.083 2.865 2.439 1.00 43.42 N ATOM 938 NH2 ARG A 80 20.448 2.297 4.194 1.00 41.31 N ATOM 0 H ARG A 80 21.405 6.790 -2.668 1.00 43.21 H new ATOM 0 HA ARG A 80 21.239 4.099 -1.848 1.00 1.31 H new ATOM 0 HB2 ARG A 80 22.281 5.794 -0.468 1.00 54.34 H new ATOM 0 HB3 ARG A 80 20.815 6.754 -0.433 1.00 54.34 H new ATOM 0 HG2 ARG A 80 21.115 5.575 1.688 1.00 40.32 H new ATOM 0 HG3 ARG A 80 19.670 5.007 0.876 1.00 40.32 H new ATOM 0 HD2 ARG A 80 20.644 2.948 0.279 1.00 41.30 H new ATOM 0 HD3 ARG A 80 22.279 3.563 0.417 1.00 41.30 H new ATOM 0 HE ARG A 80 22.285 2.991 2.665 1.00 20.14 H new ATOM 0 HH11 ARG A 80 18.964 3.214 1.488 1.00 43.42 H new ATOM 0 HH12 ARG A 80 18.267 2.604 2.992 1.00 43.42 H new ATOM 0 HH21 ARG A 80 21.381 2.208 4.596 1.00 41.31 H new ATOM 0 HH22 ARG A 80 19.629 2.037 4.744 1.00 41.31 H new ATOM 952 N LEU A 81 18.417 5.619 -2.264 1.00 21.30 N ATOM 953 CA LEU A 81 16.967 5.460 -2.252 1.00 60.12 C ATOM 954 C LEU A 81 16.493 4.691 -3.481 1.00 44.15 C ATOM 955 O LEU A 81 15.506 3.957 -3.425 1.00 61.44 O ATOM 956 CB LEU A 81 16.285 6.828 -2.198 1.00 51.01 C ATOM 957 CG LEU A 81 14.773 6.816 -1.968 1.00 62.34 C ATOM 958 CD1 LEU A 81 14.458 6.903 -0.483 1.00 43.11 C ATOM 959 CD2 LEU A 81 14.110 7.958 -2.724 1.00 75.42 C ATOM 0 H LEU A 81 18.748 6.431 -2.785 1.00 21.30 H new ATOM 0 HA LEU A 81 16.696 4.890 -1.363 1.00 60.12 H new ATOM 0 HB2 LEU A 81 16.749 7.412 -1.403 1.00 51.01 H new ATOM 0 HB3 LEU A 81 16.486 7.349 -3.134 1.00 51.01 H new ATOM 0 HG LEU A 81 14.374 5.875 -2.348 1.00 62.34 H new ATOM 0 HD11 LEU A 81 13.378 6.893 -0.339 1.00 43.11 H new ATOM 0 HD12 LEU A 81 14.901 6.051 0.033 1.00 43.11 H new ATOM 0 HD13 LEU A 81 14.870 7.827 -0.077 1.00 43.11 H new ATOM 0 HD21 LEU A 81 13.034 7.934 -2.549 1.00 75.42 H new ATOM 0 HD22 LEU A 81 14.514 8.908 -2.375 1.00 75.42 H new ATOM 0 HD23 LEU A 81 14.306 7.851 -3.791 1.00 75.42 H new ATOM 971 N LEU A 82 17.204 4.863 -4.590 1.00 63.14 N ATOM 972 CA LEU A 82 16.858 4.183 -5.834 1.00 44.30 C ATOM 973 C LEU A 82 17.035 2.674 -5.697 1.00 52.42 C ATOM 974 O LEU A 82 16.320 1.897 -6.329 1.00 15.22 O ATOM 975 CB LEU A 82 17.723 4.707 -6.982 1.00 51.31 C ATOM 976 CG LEU A 82 17.004 4.941 -8.311 1.00 53.31 C ATOM 977 CD1 LEU A 82 17.922 5.644 -9.299 1.00 25.43 C ATOM 978 CD2 LEU A 82 16.506 3.624 -8.887 1.00 74.11 C ATOM 0 H LEU A 82 18.023 5.467 -4.654 1.00 63.14 H new ATOM 0 HA LEU A 82 15.810 4.389 -6.053 1.00 44.30 H new ATOM 0 HB2 LEU A 82 18.178 5.646 -6.668 1.00 51.31 H new ATOM 0 HB3 LEU A 82 18.535 4.000 -7.151 1.00 51.31 H new ATOM 0 HG LEU A 82 16.143 5.583 -8.127 1.00 53.31 H new ATOM 0 HD11 LEU A 82 17.393 5.802 -10.239 1.00 25.43 H new ATOM 0 HD12 LEU A 82 18.229 6.606 -8.889 1.00 25.43 H new ATOM 0 HD13 LEU A 82 18.803 5.028 -9.478 1.00 25.43 H new ATOM 0 HD21 LEU A 82 15.997 3.810 -9.833 1.00 74.11 H new ATOM 0 HD22 LEU A 82 17.352 2.957 -9.055 1.00 74.11 H new ATOM 0 HD23 LEU A 82 15.812 3.160 -8.186 1.00 74.11 H new ATOM 990 N GLN A 83 17.990 2.268 -4.867 1.00 40.31 N ATOM 991 CA GLN A 83 18.259 0.852 -4.647 1.00 14.23 C ATOM 992 C GLN A 83 17.020 0.140 -4.114 1.00 73.42 C ATOM 993 O GLN A 83 16.912 -1.085 -4.192 1.00 44.21 O ATOM 994 CB GLN A 83 19.422 0.678 -3.668 1.00 55.33 C ATOM 995 CG GLN A 83 20.783 0.636 -4.343 1.00 41.20 C ATOM 996 CD GLN A 83 21.889 0.208 -3.399 1.00 3.31 C ATOM 997 OE1 GLN A 83 21.818 -0.855 -2.782 1.00 13.34 O ATOM 998 NE2 GLN A 83 22.921 1.036 -3.282 1.00 21.13 N ATOM 0 H GLN A 83 18.590 2.899 -4.336 1.00 40.31 H new ATOM 0 HA GLN A 83 18.529 0.406 -5.604 1.00 14.23 H new ATOM 0 HB2 GLN A 83 19.407 1.497 -2.949 1.00 55.33 H new ATOM 0 HB3 GLN A 83 19.277 -0.243 -3.104 1.00 55.33 H new ATOM 0 HG2 GLN A 83 20.745 -0.052 -5.187 1.00 41.20 H new ATOM 0 HG3 GLN A 83 21.015 1.622 -4.746 1.00 41.20 H new ATOM 0 HE21 GLN A 83 22.939 1.907 -3.812 1.00 21.13 H new ATOM 0 HE22 GLN A 83 23.696 0.801 -2.662 1.00 21.13 H new ATOM 1007 N THR A 84 16.085 0.914 -3.572 1.00 31.21 N ATOM 1008 CA THR A 84 14.854 0.357 -3.025 1.00 1.01 C ATOM 1009 C THR A 84 14.199 -0.603 -4.011 1.00 62.31 C ATOM 1010 O THR A 84 14.136 -0.331 -5.209 1.00 51.41 O ATOM 1011 CB THR A 84 13.849 1.466 -2.661 1.00 72.01 C ATOM 1012 OG1 THR A 84 12.762 0.914 -1.910 1.00 14.41 O ATOM 1013 CG2 THR A 84 13.314 2.144 -3.914 1.00 21.24 C ATOM 0 H THR A 84 16.157 1.929 -3.500 1.00 31.21 H new ATOM 0 HA THR A 84 15.128 -0.186 -2.121 1.00 1.01 H new ATOM 0 HB THR A 84 14.366 2.211 -2.057 1.00 72.01 H new ATOM 0 HG1 THR A 84 12.128 1.625 -1.681 1.00 14.41 H new ATOM 0 HG21 THR A 84 12.606 2.923 -3.632 1.00 21.24 H new ATOM 0 HG22 THR A 84 14.141 2.588 -4.469 1.00 21.24 H new ATOM 0 HG23 THR A 84 12.811 1.407 -4.540 1.00 21.24 H new ATOM 1021 N GLY A 85 13.712 -1.729 -3.499 1.00 32.41 N ATOM 1022 CA GLY A 85 13.067 -2.713 -4.349 1.00 62.02 C ATOM 1023 C GLY A 85 13.364 -4.136 -3.918 1.00 41.42 C ATOM 1024 O GLY A 85 12.454 -4.892 -3.576 1.00 65.24 O ATOM 0 H GLY A 85 13.753 -1.978 -2.511 1.00 32.41 H new ATOM 0 HA2 GLY A 85 11.989 -2.550 -4.335 1.00 62.02 H new ATOM 0 HA3 GLY A 85 13.397 -2.572 -5.378 1.00 62.02 H new ATOM 1028 N THR A 86 14.642 -4.503 -3.935 1.00 73.21 N ATOM 1029 CA THR A 86 15.056 -5.845 -3.546 1.00 21.11 C ATOM 1030 C THR A 86 15.339 -5.921 -2.050 1.00 20.00 C ATOM 1031 O THR A 86 15.201 -6.979 -1.436 1.00 41.35 O ATOM 1032 CB THR A 86 16.312 -6.291 -4.318 1.00 24.03 C ATOM 1033 OG1 THR A 86 16.687 -7.615 -3.921 1.00 0.12 O ATOM 1034 CG2 THR A 86 17.469 -5.335 -4.068 1.00 12.22 C ATOM 0 H THR A 86 15.408 -3.889 -4.214 1.00 73.21 H new ATOM 0 HA THR A 86 14.231 -6.514 -3.791 1.00 21.11 H new ATOM 0 HB THR A 86 16.078 -6.284 -5.383 1.00 24.03 H new ATOM 0 HG1 THR A 86 17.485 -7.892 -4.417 1.00 0.12 H new ATOM 0 HG21 THR A 86 18.345 -5.671 -4.624 1.00 12.22 H new ATOM 0 HG22 THR A 86 17.192 -4.334 -4.398 1.00 12.22 H new ATOM 0 HG23 THR A 86 17.701 -5.315 -3.003 1.00 12.22 H new ATOM 1042 N GLU A 87 15.735 -4.793 -1.469 1.00 54.41 N ATOM 1043 CA GLU A 87 16.037 -4.733 -0.044 1.00 32.12 C ATOM 1044 C GLU A 87 15.003 -3.889 0.697 1.00 44.03 C ATOM 1045 O GLU A 87 14.172 -3.226 0.079 1.00 53.54 O ATOM 1046 CB GLU A 87 17.437 -4.157 0.180 1.00 73.42 C ATOM 1047 CG GLU A 87 17.626 -2.770 -0.411 1.00 32.31 C ATOM 1048 CD GLU A 87 18.635 -1.941 0.359 1.00 0.11 C ATOM 1049 OE1 GLU A 87 19.764 -2.429 0.575 1.00 33.34 O ATOM 1050 OE2 GLU A 87 18.295 -0.803 0.745 1.00 4.32 O ATOM 0 H GLU A 87 15.854 -3.909 -1.963 1.00 54.41 H new ATOM 0 HA GLU A 87 16.002 -5.748 0.351 1.00 32.12 H new ATOM 0 HB2 GLU A 87 17.637 -4.117 1.251 1.00 73.42 H new ATOM 0 HB3 GLU A 87 18.173 -4.832 -0.257 1.00 73.42 H new ATOM 0 HG2 GLU A 87 17.952 -2.862 -1.447 1.00 32.31 H new ATOM 0 HG3 GLU A 87 16.668 -2.250 -0.423 1.00 32.31 H new ATOM 1057 N GLU A 88 15.064 -3.921 2.024 1.00 14.34 N ATOM 1058 CA GLU A 88 14.132 -3.160 2.849 1.00 42.31 C ATOM 1059 C GLU A 88 14.095 -1.696 2.419 1.00 65.12 C ATOM 1060 O GLU A 88 15.135 -1.073 2.210 1.00 4.44 O ATOM 1061 CB GLU A 88 14.524 -3.259 4.325 1.00 62.34 C ATOM 1062 CG GLU A 88 14.034 -4.529 5.000 1.00 11.13 C ATOM 1063 CD GLU A 88 12.528 -4.554 5.172 1.00 15.34 C ATOM 1064 OE1 GLU A 88 11.866 -3.584 4.745 1.00 61.44 O ATOM 1065 OE2 GLU A 88 12.010 -5.541 5.735 1.00 62.22 O ATOM 0 H GLU A 88 15.748 -4.465 2.551 1.00 14.34 H new ATOM 0 HA GLU A 88 13.138 -3.586 2.715 1.00 42.31 H new ATOM 0 HB2 GLU A 88 15.610 -3.209 4.408 1.00 62.34 H new ATOM 0 HB3 GLU A 88 14.123 -2.396 4.858 1.00 62.34 H new ATOM 0 HG2 GLU A 88 14.343 -5.392 4.410 1.00 11.13 H new ATOM 0 HG3 GLU A 88 14.509 -4.624 5.976 1.00 11.13 H new ATOM 1072 N GLY A 89 12.888 -1.154 2.287 1.00 4.13 N ATOM 1073 CA GLY A 89 12.738 0.231 1.882 1.00 14.41 C ATOM 1074 C GLY A 89 12.421 1.146 3.049 1.00 62.40 C ATOM 1075 O GLY A 89 11.260 1.476 3.291 1.00 62.33 O ATOM 0 H GLY A 89 12.012 -1.649 2.453 1.00 4.13 H new ATOM 0 HA2 GLY A 89 13.656 0.567 1.400 1.00 14.41 H new ATOM 0 HA3 GLY A 89 11.943 0.305 1.140 1.00 14.41 H new ATOM 1079 N SER A 90 13.456 1.555 3.776 1.00 62.41 N ATOM 1080 CA SER A 90 13.282 2.432 4.928 1.00 63.14 C ATOM 1081 C SER A 90 13.089 3.879 4.484 1.00 32.21 C ATOM 1082 O SER A 90 13.166 4.192 3.295 1.00 22.23 O ATOM 1083 CB SER A 90 14.491 2.330 5.860 1.00 33.33 C ATOM 1084 OG SER A 90 14.261 3.029 7.071 1.00 32.23 O ATOM 0 H SER A 90 14.424 1.293 3.588 1.00 62.41 H new ATOM 0 HA SER A 90 12.389 2.113 5.466 1.00 63.14 H new ATOM 0 HB2 SER A 90 14.701 1.282 6.075 1.00 33.33 H new ATOM 0 HB3 SER A 90 15.372 2.736 5.364 1.00 33.33 H new ATOM 0 HG SER A 90 15.047 2.948 7.650 1.00 32.23 H new ATOM 1090 N LEU A 91 12.837 4.758 5.448 1.00 73.51 N ATOM 1091 CA LEU A 91 12.632 6.173 5.159 1.00 73.43 C ATOM 1092 C LEU A 91 13.653 7.033 5.897 1.00 73.33 C ATOM 1093 O LEU A 91 14.094 8.064 5.389 1.00 75.24 O ATOM 1094 CB LEU A 91 11.214 6.594 5.551 1.00 25.42 C ATOM 1095 CG LEU A 91 10.749 6.166 6.943 1.00 34.14 C ATOM 1096 CD1 LEU A 91 9.885 7.248 7.573 1.00 75.42 C ATOM 1097 CD2 LEU A 91 9.989 4.849 6.870 1.00 1.35 C ATOM 0 H LEU A 91 12.770 4.516 6.437 1.00 73.51 H new ATOM 0 HA LEU A 91 12.765 6.323 4.088 1.00 73.43 H new ATOM 0 HB2 LEU A 91 11.147 7.680 5.485 1.00 25.42 H new ATOM 0 HB3 LEU A 91 10.519 6.187 4.816 1.00 25.42 H new ATOM 0 HG LEU A 91 11.628 6.021 7.570 1.00 34.14 H new ATOM 0 HD11 LEU A 91 9.563 6.926 8.563 1.00 75.42 H new ATOM 0 HD12 LEU A 91 10.461 8.169 7.660 1.00 75.42 H new ATOM 0 HD13 LEU A 91 9.010 7.426 6.947 1.00 75.42 H new ATOM 0 HD21 LEU A 91 9.666 4.560 7.870 1.00 1.35 H new ATOM 0 HD22 LEU A 91 9.117 4.967 6.227 1.00 1.35 H new ATOM 0 HD23 LEU A 91 10.639 4.076 6.461 1.00 1.35 H new ATOM 1109 N ASP A 92 14.026 6.601 7.096 1.00 34.42 N ATOM 1110 CA ASP A 92 14.998 7.329 7.903 1.00 15.12 C ATOM 1111 C ASP A 92 15.735 6.386 8.848 1.00 20.24 C ATOM 1112 O ASP A 92 15.277 5.283 9.147 1.00 74.34 O ATOM 1113 CB ASP A 92 14.303 8.433 8.703 1.00 64.40 C ATOM 1114 CG ASP A 92 12.899 8.046 9.124 1.00 3.54 C ATOM 1115 OD1 ASP A 92 12.716 6.908 9.605 1.00 15.42 O ATOM 1116 OD2 ASP A 92 11.984 8.883 8.974 1.00 22.51 O ATOM 0 H ASP A 92 13.670 5.750 7.531 1.00 34.42 H new ATOM 0 HA ASP A 92 15.726 7.782 7.230 1.00 15.12 H new ATOM 0 HB2 ASP A 92 14.895 8.663 9.589 1.00 64.40 H new ATOM 0 HB3 ASP A 92 14.262 9.342 8.103 1.00 64.40 H new ATOM 1121 N PRO A 93 16.906 6.827 9.331 1.00 10.41 N ATOM 1122 CA PRO A 93 17.732 6.038 10.249 1.00 22.31 C ATOM 1123 C PRO A 93 17.100 5.907 11.631 1.00 64.43 C ATOM 1124 O PRO A 93 16.628 6.888 12.205 1.00 52.14 O ATOM 1125 CB PRO A 93 19.035 6.837 10.331 1.00 40.14 C ATOM 1126 CG PRO A 93 18.641 8.237 10.007 1.00 44.01 C ATOM 1127 CD PRO A 93 17.513 8.132 9.018 1.00 23.12 C ATOM 0 HA PRO A 93 17.865 5.014 9.899 1.00 22.31 H new ATOM 0 HB2 PRO A 93 19.479 6.770 11.324 1.00 40.14 H new ATOM 0 HB3 PRO A 93 19.775 6.461 9.625 1.00 40.14 H new ATOM 0 HG2 PRO A 93 18.325 8.771 10.903 1.00 44.01 H new ATOM 0 HG3 PRO A 93 19.480 8.791 9.585 1.00 44.01 H new ATOM 0 HD2 PRO A 93 16.798 8.946 9.136 1.00 23.12 H new ATOM 0 HD3 PRO A 93 17.874 8.171 7.990 1.00 23.12 H new ATOM 1135 N LYS A 94 17.095 4.688 12.161 1.00 44.23 N ATOM 1136 CA LYS A 94 16.523 4.428 13.476 1.00 23.03 C ATOM 1137 C LYS A 94 17.549 4.684 14.576 1.00 60.21 C ATOM 1138 O LYS A 94 18.403 3.841 14.849 1.00 23.22 O ATOM 1139 CB LYS A 94 16.019 2.985 13.560 1.00 45.32 C ATOM 1140 CG LYS A 94 14.747 2.739 12.768 1.00 62.43 C ATOM 1141 CD LYS A 94 13.514 2.828 13.651 1.00 22.32 C ATOM 1142 CE LYS A 94 12.474 3.768 13.063 1.00 54.23 C ATOM 1143 NZ LYS A 94 11.243 3.827 13.900 1.00 42.55 N ATOM 0 H LYS A 94 17.481 3.865 11.699 1.00 44.23 H new ATOM 0 HA LYS A 94 15.684 5.108 13.620 1.00 23.03 H new ATOM 0 HB2 LYS A 94 16.798 2.315 13.197 1.00 45.32 H new ATOM 0 HB3 LYS A 94 15.841 2.731 14.605 1.00 45.32 H new ATOM 0 HG2 LYS A 94 14.672 3.469 11.962 1.00 62.43 H new ATOM 0 HG3 LYS A 94 14.792 1.754 12.303 1.00 62.43 H new ATOM 0 HD2 LYS A 94 13.081 1.835 13.774 1.00 22.32 H new ATOM 0 HD3 LYS A 94 13.800 3.176 14.644 1.00 22.32 H new ATOM 0 HE2 LYS A 94 12.899 4.768 12.971 1.00 54.23 H new ATOM 0 HE3 LYS A 94 12.214 3.438 12.057 1.00 54.23 H new ATOM 0 HZ1 LYS A 94 10.559 4.478 13.465 1.00 42.55 H new ATOM 0 HZ2 LYS A 94 10.823 2.878 13.967 1.00 42.55 H new ATOM 0 HZ3 LYS A 94 11.487 4.166 14.853 1.00 42.55 H new ATOM 1157 N SER A 95 17.458 5.851 15.204 1.00 15.53 N ATOM 1158 CA SER A 95 18.379 6.219 16.273 1.00 63.21 C ATOM 1159 C SER A 95 19.815 6.263 15.760 1.00 5.11 C ATOM 1160 O SER A 95 20.488 5.235 15.676 1.00 42.51 O ATOM 1161 CB SER A 95 18.270 5.227 17.433 1.00 62.04 C ATOM 1162 OG SER A 95 16.916 4.928 17.722 1.00 33.31 O ATOM 0 H SER A 95 16.755 6.559 14.991 1.00 15.53 H new ATOM 0 HA SER A 95 18.107 7.213 16.628 1.00 63.21 H new ATOM 0 HB2 SER A 95 18.803 4.310 17.183 1.00 62.04 H new ATOM 0 HB3 SER A 95 18.751 5.643 18.318 1.00 62.04 H new ATOM 0 HG SER A 95 16.873 4.291 18.465 1.00 33.31 H new ATOM 1168 N ASP A 96 20.278 7.461 15.419 1.00 62.43 N ATOM 1169 CA ASP A 96 21.635 7.641 14.915 1.00 73.02 C ATOM 1170 C ASP A 96 22.346 8.766 15.660 1.00 23.44 C ATOM 1171 O ASP A 96 23.230 9.424 15.113 1.00 4.51 O ATOM 1172 CB ASP A 96 21.609 7.943 13.416 1.00 71.34 C ATOM 1173 CG ASP A 96 22.484 6.995 12.619 1.00 1.11 C ATOM 1174 OD1 ASP A 96 22.473 5.783 12.920 1.00 2.43 O ATOM 1175 OD2 ASP A 96 23.181 7.465 11.695 1.00 12.32 O ATOM 0 H ASP A 96 19.734 8.321 15.482 1.00 62.43 H new ATOM 0 HA ASP A 96 22.184 6.714 15.082 1.00 73.02 H new ATOM 0 HB2 ASP A 96 20.583 7.878 13.053 1.00 71.34 H new ATOM 0 HB3 ASP A 96 21.942 8.967 13.249 1.00 71.34 H new ATOM 1180 N SER A 97 21.954 8.980 16.912 1.00 13.10 N ATOM 1181 CA SER A 97 22.550 10.028 17.731 1.00 4.44 C ATOM 1182 C SER A 97 22.424 9.696 19.215 1.00 5.21 C ATOM 1183 O SER A 97 21.521 8.967 19.625 1.00 45.34 O ATOM 1184 CB SER A 97 21.884 11.374 17.440 1.00 12.31 C ATOM 1185 OG SER A 97 22.807 12.441 17.576 1.00 61.34 O ATOM 0 H SER A 97 21.226 8.441 17.381 1.00 13.10 H new ATOM 0 HA SER A 97 23.609 10.093 17.479 1.00 4.44 H new ATOM 0 HB2 SER A 97 21.475 11.370 16.430 1.00 12.31 H new ATOM 0 HB3 SER A 97 21.047 11.524 18.122 1.00 12.31 H new ATOM 0 HG SER A 97 22.357 13.290 17.383 1.00 61.34 H new ATOM 1191 N ALA A 98 23.337 10.237 20.016 1.00 64.44 N ATOM 1192 CA ALA A 98 23.328 10.000 21.454 1.00 44.02 C ATOM 1193 C ALA A 98 23.061 11.291 22.221 1.00 72.52 C ATOM 1194 O ALA A 98 22.495 11.268 23.314 1.00 42.15 O ATOM 1195 CB ALA A 98 24.648 9.385 21.896 1.00 41.12 C ATOM 0 H ALA A 98 24.092 10.842 19.693 1.00 64.44 H new ATOM 0 HA ALA A 98 22.522 9.302 21.677 1.00 44.02 H new ATOM 0 HB1 ALA A 98 24.627 9.213 22.972 1.00 41.12 H new ATOM 0 HB2 ALA A 98 24.798 8.437 21.380 1.00 41.12 H new ATOM 0 HB3 ALA A 98 25.465 10.064 21.653 1.00 41.12 H new ATOM 1201 N MET A 99 23.472 12.414 21.641 1.00 34.24 N ATOM 1202 CA MET A 99 23.275 13.714 22.271 1.00 2.33 C ATOM 1203 C MET A 99 23.653 14.843 21.317 1.00 0.14 C ATOM 1204 O MET A 99 24.286 14.611 20.288 1.00 51.21 O ATOM 1205 CB MET A 99 24.105 13.815 23.553 1.00 73.42 C ATOM 1206 CG MET A 99 23.269 14.044 24.801 1.00 12.45 C ATOM 1207 SD MET A 99 24.203 13.781 26.321 1.00 41.11 S ATOM 1208 CE MET A 99 22.890 13.329 27.452 1.00 52.31 C ATOM 0 H MET A 99 23.943 12.450 20.737 1.00 34.24 H new ATOM 0 HA MET A 99 22.219 13.812 22.522 1.00 2.33 H new ATOM 0 HB2 MET A 99 24.682 12.899 23.675 1.00 73.42 H new ATOM 0 HB3 MET A 99 24.820 14.631 23.450 1.00 73.42 H new ATOM 0 HG2 MET A 99 22.879 15.062 24.790 1.00 12.45 H new ATOM 0 HG3 MET A 99 22.410 13.373 24.786 1.00 12.45 H new ATOM 0 HE1 MET A 99 23.311 13.135 28.439 1.00 52.31 H new ATOM 0 HE2 MET A 99 22.170 14.145 27.519 1.00 52.31 H new ATOM 0 HE3 MET A 99 22.389 12.432 27.088 1.00 52.31 H new ATOM 1218 N GLU A 100 23.260 16.064 21.667 1.00 4.02 N ATOM 1219 CA GLU A 100 23.558 17.228 20.840 1.00 31.42 C ATOM 1220 C GLU A 100 25.046 17.561 20.886 1.00 42.50 C ATOM 1221 O GLU A 100 25.437 18.719 20.740 1.00 62.01 O ATOM 1222 CB GLU A 100 22.739 18.434 21.304 1.00 31.25 C ATOM 1223 CG GLU A 100 22.662 19.550 20.276 1.00 61.41 C ATOM 1224 CD GLU A 100 21.285 20.179 20.200 1.00 12.43 C ATOM 1225 OE1 GLU A 100 20.587 20.207 21.235 1.00 34.01 O ATOM 1226 OE2 GLU A 100 20.906 20.645 19.105 1.00 15.22 O ATOM 0 H GLU A 100 22.735 16.273 22.516 1.00 4.02 H new ATOM 0 HA GLU A 100 23.289 16.990 19.811 1.00 31.42 H new ATOM 0 HB2 GLU A 100 21.729 18.105 21.546 1.00 31.25 H new ATOM 0 HB3 GLU A 100 23.175 18.827 22.222 1.00 31.25 H new ATOM 0 HG2 GLU A 100 23.395 20.318 20.523 1.00 61.41 H new ATOM 0 HG3 GLU A 100 22.932 19.156 19.296 1.00 61.41 H new TER 1233 GLU A 100