USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 633 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 32 TYR OH : rot -22:sc= 0.645 USER MOD Set 1.2: A 73 SER OG : rot -113:sc= 0.673 USER MOD Set 2.1: A 39 ASN : amide:sc= 1.15 K(o=2.4,f=-3) USER MOD Set 2.2: A 80 LYS NZ :NH3+ -144:sc= 1.25 (180deg=0) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.377 F(o=-0.9,f=-0.38) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.024) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.139 (180deg=-0.592) USER MOD Single : A 22 ASN :FLIP amide:sc=-0.00839 F(o=-0.69,f=-0.0084) USER MOD Single : A 23 GLN : amide:sc= -0.0968 X(o=-0.097,f=0) USER MOD Single : A 27 MET CE :methyl 156:sc= 0 (180deg=-0.588) USER MOD Single : A 33 ASN : amide:sc= -0.0156 K(o=-0.016,f=-0.59) USER MOD Single : A 38 LYS NZ :NH3+ 179:sc= 1.37 (180deg=1.37) USER MOD Single : A 40 LYS NZ :NH3+ 143:sc= 1.03 (180deg=0.204) USER MOD Single : A 41 MET CE :methyl 163:sc= -2.39 (180deg=-3.13) USER MOD Single : A 43 LYS NZ :NH3+ -142:sc= 0.335 (180deg=-0.401) USER MOD Single : A 45 LYS NZ :NH3+ -171:sc= -0.0117 (180deg=-0.114) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -172:sc= 0.0209 (180deg=-0.114) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 150:sc= -0.548 USER MOD Single : A 79 GLN :FLIP amide:sc= -0.276 F(o=-1.7!,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 28 N PRO A 4 -7.459 -12.300 3.527 1.00 13.52 N ATOM 29 CA PRO A 4 -6.698 -11.050 3.246 1.00 51.33 C ATOM 30 C PRO A 4 -7.160 -10.315 1.965 1.00 42.11 C ATOM 31 O PRO A 4 -7.242 -9.084 1.951 1.00 64.53 O ATOM 32 CB PRO A 4 -5.228 -11.532 3.146 1.00 23.25 C ATOM 33 CG PRO A 4 -5.207 -12.837 3.886 1.00 51.43 C ATOM 34 CD PRO A 4 -6.545 -13.473 3.587 1.00 74.32 C ATOM 0 HA PRO A 4 -6.852 -10.303 4.025 1.00 51.33 H new ATOM 0 HB2 PRO A 4 -4.922 -11.660 2.108 1.00 23.25 H new ATOM 0 HB3 PRO A 4 -4.543 -10.812 3.593 1.00 23.25 H new ATOM 0 HG2 PRO A 4 -4.385 -13.469 3.550 1.00 51.43 H new ATOM 0 HG3 PRO A 4 -5.073 -12.682 4.957 1.00 51.43 H new ATOM 0 HD2 PRO A 4 -6.530 -14.023 2.646 1.00 74.32 H new ATOM 0 HD3 PRO A 4 -6.841 -14.178 4.364 1.00 74.32 H new ATOM 42 N ASP A 5 -7.490 -11.086 0.910 1.00 45.14 N ATOM 43 CA ASP A 5 -7.962 -10.526 -0.379 1.00 50.42 C ATOM 44 C ASP A 5 -9.407 -9.987 -0.254 1.00 74.43 C ATOM 45 O ASP A 5 -9.797 -9.038 -0.939 1.00 74.05 O ATOM 46 CB ASP A 5 -7.854 -11.587 -1.504 1.00 23.41 C ATOM 47 CG ASP A 5 -7.863 -10.965 -2.913 1.00 64.12 C ATOM 48 OD1 ASP A 5 -6.793 -10.505 -3.373 1.00 75.01 O ATOM 49 OD2 ASP A 5 -8.930 -10.914 -3.563 1.00 50.15 O ATOM 0 H ASP A 5 -7.439 -12.105 0.923 1.00 45.14 H new ATOM 0 HA ASP A 5 -7.320 -9.686 -0.643 1.00 50.42 H new ATOM 0 HB2 ASP A 5 -6.936 -12.160 -1.370 1.00 23.41 H new ATOM 0 HB3 ASP A 5 -8.683 -12.289 -1.416 1.00 23.41 H new ATOM 54 N GLU A 6 -10.177 -10.599 0.651 1.00 10.22 N ATOM 55 CA GLU A 6 -11.540 -10.163 1.000 1.00 23.54 C ATOM 56 C GLU A 6 -11.486 -8.881 1.873 1.00 40.41 C ATOM 57 O GLU A 6 -12.377 -8.023 1.794 1.00 21.05 O ATOM 58 CB GLU A 6 -12.251 -11.323 1.744 1.00 34.32 C ATOM 59 CG GLU A 6 -13.721 -11.065 2.134 1.00 54.40 C ATOM 60 CD GLU A 6 -14.278 -12.157 3.059 1.00 4.50 C ATOM 61 OE1 GLU A 6 -13.695 -12.356 4.147 1.00 12.31 O ATOM 62 OE2 GLU A 6 -15.292 -12.807 2.725 1.00 12.03 O ATOM 0 H GLU A 6 -9.871 -11.422 1.170 1.00 10.22 H new ATOM 0 HA GLU A 6 -12.102 -9.919 0.098 1.00 23.54 H new ATOM 0 HB2 GLU A 6 -12.212 -12.212 1.115 1.00 34.32 H new ATOM 0 HB3 GLU A 6 -11.688 -11.549 2.650 1.00 34.32 H new ATOM 0 HG2 GLU A 6 -13.799 -10.097 2.630 1.00 54.40 H new ATOM 0 HG3 GLU A 6 -14.330 -11.011 1.232 1.00 54.40 H new ATOM 69 N ASN A 7 -10.406 -8.762 2.689 1.00 22.23 N ATOM 70 CA ASN A 7 -10.125 -7.561 3.513 1.00 43.21 C ATOM 71 C ASN A 7 -9.787 -6.373 2.595 1.00 42.42 C ATOM 72 O ASN A 7 -10.150 -5.233 2.891 1.00 62.23 O ATOM 73 CB ASN A 7 -8.940 -7.813 4.500 1.00 2.13 C ATOM 74 CG ASN A 7 -9.211 -8.892 5.561 1.00 2.04 C ATOM 75 OD1 ASN A 7 -8.161 -9.588 5.984 1.00 13.51 O flip ATOM 76 ND2 ASN A 7 -10.345 -9.097 6.004 1.00 23.31 N flip ATOM 0 H ASN A 7 -9.707 -9.497 2.793 1.00 22.23 H new ATOM 0 HA ASN A 7 -11.015 -7.336 4.101 1.00 43.21 H new ATOM 0 HB2 ASN A 7 -8.060 -8.100 3.925 1.00 2.13 H new ATOM 0 HB3 ASN A 7 -8.699 -6.877 5.005 1.00 2.13 H new ATOM 0 HD21 ASN A 7 -11.133 -8.548 5.661 1.00 23.31 H new ATOM 0 HD22 ASN A 7 -10.494 -9.815 6.713 1.00 23.31 H new ATOM 83 N ILE A 8 -9.088 -6.679 1.480 1.00 71.51 N ATOM 84 CA ILE A 8 -8.738 -5.706 0.426 1.00 3.31 C ATOM 85 C ILE A 8 -9.992 -5.026 -0.144 1.00 34.21 C ATOM 86 O ILE A 8 -9.979 -3.822 -0.366 1.00 52.15 O ATOM 87 CB ILE A 8 -7.911 -6.398 -0.728 1.00 53.33 C ATOM 88 CG1 ILE A 8 -6.518 -6.832 -0.185 1.00 71.20 C ATOM 89 CG2 ILE A 8 -7.779 -5.504 -1.988 1.00 4.10 C ATOM 90 CD1 ILE A 8 -5.669 -7.639 -1.148 1.00 51.31 C ATOM 0 H ILE A 8 -8.748 -7.621 1.286 1.00 71.51 H new ATOM 0 HA ILE A 8 -8.115 -4.936 0.882 1.00 3.31 H new ATOM 0 HB ILE A 8 -8.460 -7.283 -1.049 1.00 53.33 H new ATOM 0 HG12 ILE A 8 -5.963 -5.938 0.101 1.00 71.20 H new ATOM 0 HG13 ILE A 8 -6.667 -7.419 0.722 1.00 71.20 H new ATOM 0 HG21 ILE A 8 -7.201 -6.030 -2.748 1.00 4.10 H new ATOM 0 HG22 ILE A 8 -8.771 -5.277 -2.378 1.00 4.10 H new ATOM 0 HG23 ILE A 8 -7.272 -4.576 -1.724 1.00 4.10 H new ATOM 0 HD11 ILE A 8 -4.720 -7.891 -0.674 1.00 51.31 H new ATOM 0 HD12 ILE A 8 -6.195 -8.555 -1.417 1.00 51.31 H new ATOM 0 HD13 ILE A 8 -5.481 -7.052 -2.047 1.00 51.31 H new ATOM 102 N ALA A 9 -11.073 -5.812 -0.333 1.00 73.31 N ATOM 103 CA ALA A 9 -12.366 -5.301 -0.836 1.00 20.05 C ATOM 104 C ALA A 9 -12.907 -4.165 0.067 1.00 43.05 C ATOM 105 O ALA A 9 -13.484 -3.190 -0.419 1.00 31.13 O ATOM 106 CB ALA A 9 -13.386 -6.451 -0.958 1.00 2.12 C ATOM 0 H ALA A 9 -11.075 -6.814 -0.142 1.00 73.31 H new ATOM 0 HA ALA A 9 -12.206 -4.880 -1.829 1.00 20.05 H new ATOM 0 HB1 ALA A 9 -14.333 -6.059 -1.329 1.00 2.12 H new ATOM 0 HB2 ALA A 9 -13.007 -7.202 -1.651 1.00 2.12 H new ATOM 0 HB3 ALA A 9 -13.540 -6.906 0.020 1.00 2.12 H new ATOM 112 N LYS A 10 -12.678 -4.295 1.385 1.00 30.25 N ATOM 113 CA LYS A 10 -13.016 -3.248 2.362 1.00 31.15 C ATOM 114 C LYS A 10 -11.998 -2.080 2.297 1.00 70.31 C ATOM 115 O LYS A 10 -12.385 -0.913 2.391 1.00 3.11 O ATOM 116 CB LYS A 10 -13.068 -3.834 3.797 1.00 53.21 C ATOM 117 CG LYS A 10 -13.367 -2.778 4.887 1.00 13.44 C ATOM 118 CD LYS A 10 -13.439 -3.365 6.310 1.00 3.43 C ATOM 119 CE LYS A 10 -13.646 -2.268 7.363 1.00 13.44 C ATOM 120 NZ LYS A 10 -13.702 -2.812 8.740 1.00 61.03 N ATOM 0 H LYS A 10 -12.255 -5.125 1.801 1.00 30.25 H new ATOM 0 HA LYS A 10 -14.002 -2.859 2.108 1.00 31.15 H new ATOM 0 HB2 LYS A 10 -13.832 -4.610 3.836 1.00 53.21 H new ATOM 0 HB3 LYS A 10 -12.115 -4.314 4.019 1.00 53.21 H new ATOM 0 HG2 LYS A 10 -12.595 -2.010 4.858 1.00 13.44 H new ATOM 0 HG3 LYS A 10 -14.313 -2.288 4.657 1.00 13.44 H new ATOM 0 HD2 LYS A 10 -14.256 -4.084 6.367 1.00 3.43 H new ATOM 0 HD3 LYS A 10 -12.520 -3.910 6.527 1.00 3.43 H new ATOM 0 HE2 LYS A 10 -12.834 -1.544 7.294 1.00 13.44 H new ATOM 0 HE3 LYS A 10 -14.571 -1.732 7.149 1.00 13.44 H new ATOM 0 HZ1 LYS A 10 -13.843 -2.034 9.415 1.00 61.03 H new ATOM 0 HZ2 LYS A 10 -14.492 -3.484 8.816 1.00 61.03 H new ATOM 0 HZ3 LYS A 10 -12.810 -3.301 8.957 1.00 61.03 H new ATOM 134 N PHE A 11 -10.697 -2.411 2.143 1.00 33.55 N ATOM 135 CA PHE A 11 -9.593 -1.413 2.125 1.00 72.03 C ATOM 136 C PHE A 11 -9.642 -0.505 0.874 1.00 31.55 C ATOM 137 O PHE A 11 -9.110 0.607 0.898 1.00 31.20 O ATOM 138 CB PHE A 11 -8.206 -2.109 2.220 1.00 25.24 C ATOM 139 CG PHE A 11 -7.932 -2.879 3.521 1.00 35.13 C ATOM 140 CD1 PHE A 11 -8.472 -2.464 4.746 1.00 74.14 C ATOM 141 CD2 PHE A 11 -7.115 -4.015 3.518 1.00 43.22 C ATOM 142 CE1 PHE A 11 -8.212 -3.167 5.910 1.00 0.04 C ATOM 143 CE2 PHE A 11 -6.858 -4.711 4.686 1.00 31.50 C ATOM 144 CZ PHE A 11 -7.401 -4.285 5.879 1.00 32.02 C ATOM 0 H PHE A 11 -10.378 -3.373 2.028 1.00 33.55 H new ATOM 0 HA PHE A 11 -9.734 -0.780 3.001 1.00 72.03 H new ATOM 0 HB2 PHE A 11 -8.110 -2.801 1.383 1.00 25.24 H new ATOM 0 HB3 PHE A 11 -7.431 -1.352 2.098 1.00 25.24 H new ATOM 0 HD1 PHE A 11 -9.099 -1.585 4.782 1.00 74.14 H new ATOM 0 HD2 PHE A 11 -6.678 -4.354 2.590 1.00 43.22 H new ATOM 0 HE1 PHE A 11 -8.644 -2.841 6.844 1.00 0.04 H new ATOM 0 HE2 PHE A 11 -6.231 -5.590 4.663 1.00 31.50 H new ATOM 0 HZ PHE A 11 -7.192 -4.826 6.790 1.00 32.02 H new ATOM 154 N GLU A 12 -10.242 -1.014 -0.218 1.00 63.03 N ATOM 155 CA GLU A 12 -10.464 -0.250 -1.467 1.00 31.15 C ATOM 156 C GLU A 12 -11.588 0.780 -1.266 1.00 21.55 C ATOM 157 O GLU A 12 -11.516 1.899 -1.785 1.00 24.11 O ATOM 158 CB GLU A 12 -10.803 -1.214 -2.637 1.00 24.22 C ATOM 159 CG GLU A 12 -9.642 -2.148 -3.038 1.00 5.10 C ATOM 160 CD GLU A 12 -10.037 -3.180 -4.105 1.00 15.43 C ATOM 161 OE1 GLU A 12 -10.634 -4.216 -3.744 1.00 63.44 O ATOM 162 OE2 GLU A 12 -9.775 -2.950 -5.309 1.00 71.10 O ATOM 0 H GLU A 12 -10.590 -1.972 -0.262 1.00 63.03 H new ATOM 0 HA GLU A 12 -9.548 0.285 -1.720 1.00 31.15 H new ATOM 0 HB2 GLU A 12 -11.664 -1.821 -2.356 1.00 24.22 H new ATOM 0 HB3 GLU A 12 -11.098 -0.625 -3.505 1.00 24.22 H new ATOM 0 HG2 GLU A 12 -8.813 -1.547 -3.412 1.00 5.10 H new ATOM 0 HG3 GLU A 12 -9.282 -2.671 -2.152 1.00 5.10 H new ATOM 169 N LYS A 13 -12.618 0.389 -0.488 1.00 73.11 N ATOM 170 CA LYS A 13 -13.701 1.296 -0.070 1.00 13.34 C ATOM 171 C LYS A 13 -13.126 2.396 0.849 1.00 50.25 C ATOM 172 O LYS A 13 -13.405 3.586 0.673 1.00 54.34 O ATOM 173 CB LYS A 13 -14.818 0.507 0.669 1.00 12.14 C ATOM 174 CG LYS A 13 -15.986 1.390 1.171 1.00 15.43 C ATOM 175 CD LYS A 13 -16.979 0.647 2.090 1.00 63.44 C ATOM 176 CE LYS A 13 -17.691 -0.533 1.413 1.00 44.23 C ATOM 177 NZ LYS A 13 -18.653 -1.198 2.343 1.00 1.32 N ATOM 0 H LYS A 13 -12.720 -0.562 -0.134 1.00 73.11 H new ATOM 0 HA LYS A 13 -14.138 1.758 -0.955 1.00 13.34 H new ATOM 0 HB2 LYS A 13 -15.215 -0.255 -0.002 1.00 12.14 H new ATOM 0 HB3 LYS A 13 -14.379 -0.014 1.520 1.00 12.14 H new ATOM 0 HG2 LYS A 13 -15.577 2.245 1.709 1.00 15.43 H new ATOM 0 HG3 LYS A 13 -16.527 1.784 0.311 1.00 15.43 H new ATOM 0 HD2 LYS A 13 -16.444 0.281 2.966 1.00 63.44 H new ATOM 0 HD3 LYS A 13 -17.728 1.354 2.446 1.00 63.44 H new ATOM 0 HE2 LYS A 13 -18.222 -0.180 0.529 1.00 44.23 H new ATOM 0 HE3 LYS A 13 -16.952 -1.258 1.072 1.00 44.23 H new ATOM 0 HZ1 LYS A 13 -19.117 -1.990 1.854 1.00 1.32 H new ATOM 0 HZ2 LYS A 13 -18.141 -1.556 3.175 1.00 1.32 H new ATOM 0 HZ3 LYS A 13 -19.372 -0.511 2.648 1.00 1.32 H new ATOM 191 N ALA A 14 -12.277 1.957 1.801 1.00 54.10 N ATOM 192 CA ALA A 14 -11.592 2.836 2.763 1.00 0.44 C ATOM 193 C ALA A 14 -10.591 3.765 2.051 1.00 72.03 C ATOM 194 O ALA A 14 -10.327 4.877 2.524 1.00 54.42 O ATOM 195 CB ALA A 14 -10.882 1.992 3.833 1.00 13.03 C ATOM 0 H ALA A 14 -12.047 0.971 1.922 1.00 54.10 H new ATOM 0 HA ALA A 14 -12.340 3.464 3.248 1.00 0.44 H new ATOM 0 HB1 ALA A 14 -10.378 2.650 4.540 1.00 13.03 H new ATOM 0 HB2 ALA A 14 -11.615 1.384 4.363 1.00 13.03 H new ATOM 0 HB3 ALA A 14 -10.148 1.342 3.356 1.00 13.03 H new ATOM 201 N TYR A 15 -10.035 3.284 0.914 1.00 73.34 N ATOM 202 CA TYR A 15 -9.156 4.082 0.048 1.00 44.10 C ATOM 203 C TYR A 15 -9.950 5.205 -0.622 1.00 15.34 C ATOM 204 O TYR A 15 -9.473 6.329 -0.702 1.00 52.12 O ATOM 205 CB TYR A 15 -8.464 3.200 -1.030 1.00 31.34 C ATOM 206 CG TYR A 15 -7.632 4.009 -2.042 1.00 42.01 C ATOM 207 CD1 TYR A 15 -6.535 4.767 -1.625 1.00 13.41 C ATOM 208 CD2 TYR A 15 -7.982 4.071 -3.392 1.00 44.23 C ATOM 209 CE1 TYR A 15 -5.814 5.531 -2.518 1.00 51.43 C ATOM 210 CE2 TYR A 15 -7.266 4.840 -4.282 1.00 22.34 C ATOM 211 CZ TYR A 15 -6.185 5.574 -3.839 1.00 53.22 C ATOM 212 OH TYR A 15 -5.480 6.360 -4.726 1.00 15.21 O ATOM 0 H TYR A 15 -10.187 2.333 0.578 1.00 73.34 H new ATOM 0 HA TYR A 15 -8.378 4.517 0.675 1.00 44.10 H new ATOM 0 HB2 TYR A 15 -7.817 2.476 -0.535 1.00 31.34 H new ATOM 0 HB3 TYR A 15 -9.224 2.633 -1.567 1.00 31.34 H new ATOM 0 HD1 TYR A 15 -6.247 4.754 -0.584 1.00 13.41 H new ATOM 0 HD2 TYR A 15 -8.831 3.505 -3.745 1.00 44.23 H new ATOM 0 HE1 TYR A 15 -4.958 6.095 -2.178 1.00 51.43 H new ATOM 0 HE2 TYR A 15 -7.550 4.868 -5.324 1.00 22.34 H new ATOM 0 HH TYR A 15 -5.872 6.276 -5.620 1.00 15.21 H new ATOM 222 N LYS A 16 -11.155 4.872 -1.107 1.00 12.31 N ATOM 223 CA LYS A 16 -12.068 5.840 -1.744 1.00 43.25 C ATOM 224 C LYS A 16 -12.546 6.906 -0.741 1.00 22.51 C ATOM 225 O LYS A 16 -12.788 8.050 -1.125 1.00 61.12 O ATOM 226 CB LYS A 16 -13.262 5.079 -2.388 1.00 22.14 C ATOM 227 CG LYS A 16 -12.893 4.360 -3.712 1.00 74.42 C ATOM 228 CD LYS A 16 -12.735 5.353 -4.898 1.00 61.35 C ATOM 229 CE LYS A 16 -11.970 4.762 -6.098 1.00 4.12 C ATOM 230 NZ LYS A 16 -10.512 4.635 -5.814 1.00 72.43 N ATOM 0 H LYS A 16 -11.527 3.923 -1.070 1.00 12.31 H new ATOM 0 HA LYS A 16 -11.530 6.371 -2.529 1.00 43.25 H new ATOM 0 HB2 LYS A 16 -13.640 4.344 -1.677 1.00 22.14 H new ATOM 0 HB3 LYS A 16 -14.071 5.784 -2.579 1.00 22.14 H new ATOM 0 HG2 LYS A 16 -11.963 3.808 -3.576 1.00 74.42 H new ATOM 0 HG3 LYS A 16 -13.665 3.629 -3.953 1.00 74.42 H new ATOM 0 HD2 LYS A 16 -13.724 5.671 -5.229 1.00 61.35 H new ATOM 0 HD3 LYS A 16 -12.214 6.244 -4.548 1.00 61.35 H new ATOM 0 HE2 LYS A 16 -12.380 3.782 -6.344 1.00 4.12 H new ATOM 0 HE3 LYS A 16 -12.117 5.397 -6.972 1.00 4.12 H new ATOM 0 HZ1 LYS A 16 -10.001 4.447 -6.700 1.00 72.43 H new ATOM 0 HZ2 LYS A 16 -10.162 5.519 -5.393 1.00 72.43 H new ATOM 0 HZ3 LYS A 16 -10.355 3.850 -5.150 1.00 72.43 H new ATOM 244 N LYS A 17 -12.640 6.516 0.544 1.00 72.44 N ATOM 245 CA LYS A 17 -12.993 7.433 1.641 1.00 53.21 C ATOM 246 C LYS A 17 -11.812 8.372 1.948 1.00 5.42 C ATOM 247 O LYS A 17 -11.992 9.562 2.189 1.00 13.23 O ATOM 248 CB LYS A 17 -13.393 6.637 2.906 1.00 12.11 C ATOM 249 CG LYS A 17 -14.004 7.509 4.023 1.00 51.41 C ATOM 250 CD LYS A 17 -14.596 6.679 5.179 1.00 3.03 C ATOM 251 CE LYS A 17 -15.411 7.546 6.146 1.00 62.23 C ATOM 252 NZ LYS A 17 -16.529 8.242 5.449 1.00 71.10 N ATOM 0 H LYS A 17 -12.473 5.557 0.849 1.00 72.44 H new ATOM 0 HA LYS A 17 -13.847 8.035 1.330 1.00 53.21 H new ATOM 0 HB2 LYS A 17 -14.111 5.865 2.627 1.00 12.11 H new ATOM 0 HB3 LYS A 17 -12.512 6.127 3.297 1.00 12.11 H new ATOM 0 HG2 LYS A 17 -13.237 8.175 4.417 1.00 51.41 H new ATOM 0 HG3 LYS A 17 -14.785 8.139 3.598 1.00 51.41 H new ATOM 0 HD2 LYS A 17 -15.232 5.892 4.773 1.00 3.03 H new ATOM 0 HD3 LYS A 17 -13.790 6.188 5.723 1.00 3.03 H new ATOM 0 HE2 LYS A 17 -15.812 6.922 6.945 1.00 62.23 H new ATOM 0 HE3 LYS A 17 -14.758 8.283 6.614 1.00 62.23 H new ATOM 0 HZ1 LYS A 17 -17.244 8.534 6.145 1.00 71.10 H new ATOM 0 HZ2 LYS A 17 -16.162 9.082 4.957 1.00 71.10 H new ATOM 0 HZ3 LYS A 17 -16.962 7.597 4.758 1.00 71.10 H new ATOM 266 N ALA A 18 -10.602 7.809 1.918 1.00 22.25 N ATOM 267 CA ALA A 18 -9.350 8.563 2.067 1.00 3.03 C ATOM 268 C ALA A 18 -9.155 9.550 0.882 1.00 60.51 C ATOM 269 O ALA A 18 -8.697 10.685 1.065 1.00 32.24 O ATOM 270 CB ALA A 18 -8.191 7.566 2.125 1.00 64.52 C ATOM 0 H ALA A 18 -10.460 6.807 1.788 1.00 22.25 H new ATOM 0 HA ALA A 18 -9.384 9.151 2.984 1.00 3.03 H new ATOM 0 HB1 ALA A 18 -7.251 8.107 2.236 1.00 64.52 H new ATOM 0 HB2 ALA A 18 -8.328 6.898 2.976 1.00 64.52 H new ATOM 0 HB3 ALA A 18 -8.167 6.982 1.205 1.00 64.52 H new ATOM 276 N GLU A 19 -9.548 9.075 -0.321 1.00 54.43 N ATOM 277 CA GLU A 19 -9.296 9.729 -1.624 1.00 70.50 C ATOM 278 C GLU A 19 -10.230 10.929 -1.842 1.00 21.41 C ATOM 279 O GLU A 19 -9.800 11.963 -2.361 1.00 41.24 O ATOM 280 CB GLU A 19 -9.475 8.681 -2.759 1.00 1.14 C ATOM 281 CG GLU A 19 -9.138 9.175 -4.178 1.00 23.43 C ATOM 282 CD GLU A 19 -9.419 8.113 -5.252 1.00 54.22 C ATOM 283 OE1 GLU A 19 -10.600 7.938 -5.626 1.00 4.01 O ATOM 284 OE2 GLU A 19 -8.480 7.431 -5.712 1.00 62.32 O ATOM 0 H GLU A 19 -10.064 8.200 -0.414 1.00 54.43 H new ATOM 0 HA GLU A 19 -8.275 10.111 -1.634 1.00 70.50 H new ATOM 0 HB2 GLU A 19 -8.848 7.818 -2.535 1.00 1.14 H new ATOM 0 HB3 GLU A 19 -10.508 8.334 -2.750 1.00 1.14 H new ATOM 0 HG2 GLU A 19 -9.720 10.070 -4.396 1.00 23.43 H new ATOM 0 HG3 GLU A 19 -8.087 9.460 -4.220 1.00 23.43 H new ATOM 291 N GLU A 20 -11.510 10.782 -1.426 1.00 33.30 N ATOM 292 CA GLU A 20 -12.511 11.874 -1.516 1.00 71.24 C ATOM 293 C GLU A 20 -12.138 13.018 -0.548 1.00 62.04 C ATOM 294 O GLU A 20 -12.380 14.195 -0.830 1.00 74.25 O ATOM 295 CB GLU A 20 -13.947 11.346 -1.217 1.00 23.14 C ATOM 296 CG GLU A 20 -14.132 10.778 0.202 1.00 52.45 C ATOM 297 CD GLU A 20 -15.538 10.232 0.485 1.00 73.43 C ATOM 298 OE1 GLU A 20 -15.846 9.103 0.043 1.00 43.24 O ATOM 299 OE2 GLU A 20 -16.339 10.928 1.147 1.00 51.14 O ATOM 0 H GLU A 20 -11.875 9.918 -1.025 1.00 33.30 H new ATOM 0 HA GLU A 20 -12.505 12.261 -2.535 1.00 71.24 H new ATOM 0 HB2 GLU A 20 -14.658 12.159 -1.366 1.00 23.14 H new ATOM 0 HB3 GLU A 20 -14.194 10.570 -1.941 1.00 23.14 H new ATOM 0 HG2 GLU A 20 -13.407 9.980 0.359 1.00 52.45 H new ATOM 0 HG3 GLU A 20 -13.906 11.561 0.926 1.00 52.45 H new ATOM 306 N LEU A 21 -11.528 12.640 0.591 1.00 41.41 N ATOM 307 CA LEU A 21 -11.032 13.586 1.600 1.00 52.45 C ATOM 308 C LEU A 21 -9.640 14.137 1.218 1.00 74.34 C ATOM 309 O LEU A 21 -9.159 15.082 1.853 1.00 61.40 O ATOM 310 CB LEU A 21 -10.995 12.889 2.984 1.00 24.04 C ATOM 311 CG LEU A 21 -12.373 12.392 3.536 1.00 52.20 C ATOM 312 CD1 LEU A 21 -12.215 11.653 4.887 1.00 63.54 C ATOM 313 CD2 LEU A 21 -13.391 13.548 3.638 1.00 24.35 C ATOM 0 H LEU A 21 -11.366 11.663 0.836 1.00 41.41 H new ATOM 0 HA LEU A 21 -11.711 14.438 1.647 1.00 52.45 H new ATOM 0 HB2 LEU A 21 -10.321 12.035 2.921 1.00 24.04 H new ATOM 0 HB3 LEU A 21 -10.564 13.582 3.707 1.00 24.04 H new ATOM 0 HG LEU A 21 -12.768 11.672 2.819 1.00 52.20 H new ATOM 0 HD11 LEU A 21 -13.193 11.323 5.238 1.00 63.54 H new ATOM 0 HD12 LEU A 21 -11.566 10.787 4.754 1.00 63.54 H new ATOM 0 HD13 LEU A 21 -11.774 12.327 5.621 1.00 63.54 H new ATOM 0 HD21 LEU A 21 -14.336 13.167 4.025 1.00 24.35 H new ATOM 0 HD22 LEU A 21 -13.006 14.314 4.311 1.00 24.35 H new ATOM 0 HD23 LEU A 21 -13.551 13.980 2.650 1.00 24.35 H new ATOM 325 N ASN A 22 -9.006 13.513 0.192 1.00 11.11 N ATOM 326 CA ASN A 22 -7.717 13.953 -0.411 1.00 34.44 C ATOM 327 C ASN A 22 -6.541 13.859 0.577 1.00 73.40 C ATOM 328 O ASN A 22 -5.493 14.485 0.373 1.00 31.51 O ATOM 329 CB ASN A 22 -7.846 15.395 -0.999 1.00 40.24 C ATOM 330 CG ASN A 22 -8.891 15.514 -2.113 1.00 34.13 C ATOM 331 OD1 ASN A 22 -8.961 14.528 -2.998 1.00 51.42 O flip ATOM 332 ND2 ASN A 22 -9.604 16.515 -2.214 1.00 44.41 N flip ATOM 0 H ASN A 22 -9.382 12.674 -0.249 1.00 11.11 H new ATOM 0 HA ASN A 22 -7.494 13.265 -1.226 1.00 34.44 H new ATOM 0 HB2 ASN A 22 -8.105 16.084 -0.195 1.00 40.24 H new ATOM 0 HB3 ASN A 22 -6.877 15.708 -1.387 1.00 40.24 H new ATOM 0 HD21 ASN A 22 -9.535 17.262 -1.523 1.00 44.41 H new ATOM 0 HD22 ASN A 22 -10.263 16.596 -2.988 1.00 44.41 H new ATOM 339 N GLN A 23 -6.700 13.009 1.599 1.00 12.43 N ATOM 340 CA GLN A 23 -5.729 12.866 2.695 1.00 64.23 C ATOM 341 C GLN A 23 -4.765 11.739 2.341 1.00 24.43 C ATOM 342 O GLN A 23 -5.035 10.567 2.623 1.00 5.22 O ATOM 343 CB GLN A 23 -6.457 12.594 4.040 1.00 10.43 C ATOM 344 CG GLN A 23 -7.468 13.690 4.422 1.00 73.11 C ATOM 345 CD GLN A 23 -8.065 13.507 5.813 1.00 20.12 C ATOM 346 OE1 GLN A 23 -7.554 14.037 6.798 1.00 74.02 O ATOM 347 NE2 GLN A 23 -9.137 12.741 5.912 1.00 54.11 N ATOM 0 H GLN A 23 -7.510 12.397 1.691 1.00 12.43 H new ATOM 0 HA GLN A 23 -5.167 13.791 2.821 1.00 64.23 H new ATOM 0 HB2 GLN A 23 -6.976 11.638 3.976 1.00 10.43 H new ATOM 0 HB3 GLN A 23 -5.715 12.502 4.834 1.00 10.43 H new ATOM 0 HG2 GLN A 23 -6.976 14.661 4.371 1.00 73.11 H new ATOM 0 HG3 GLN A 23 -8.274 13.702 3.688 1.00 73.11 H new ATOM 0 HE21 GLN A 23 -9.538 12.315 5.077 1.00 54.11 H new ATOM 0 HE22 GLN A 23 -9.563 12.576 6.824 1.00 54.11 H new ATOM 356 N GLY A 24 -3.662 12.115 1.671 1.00 74.22 N ATOM 357 CA GLY A 24 -2.715 11.167 1.094 1.00 20.54 C ATOM 358 C GLY A 24 -1.986 10.282 2.094 1.00 21.24 C ATOM 359 O GLY A 24 -1.423 9.249 1.707 1.00 23.22 O ATOM 0 H GLY A 24 -3.408 13.091 1.518 1.00 74.22 H new ATOM 0 HA2 GLY A 24 -3.249 10.528 0.391 1.00 20.54 H new ATOM 0 HA3 GLY A 24 -1.974 11.723 0.519 1.00 20.54 H new ATOM 363 N GLU A 25 -1.968 10.696 3.374 1.00 10.21 N ATOM 364 CA GLU A 25 -1.466 9.844 4.463 1.00 53.33 C ATOM 365 C GLU A 25 -2.346 8.570 4.568 1.00 23.51 C ATOM 366 O GLU A 25 -1.831 7.463 4.591 1.00 32.21 O ATOM 367 CB GLU A 25 -1.414 10.626 5.810 1.00 54.24 C ATOM 368 CG GLU A 25 -2.766 11.200 6.296 1.00 52.51 C ATOM 369 CD GLU A 25 -2.675 11.844 7.691 1.00 52.14 C ATOM 370 OE1 GLU A 25 -2.686 11.105 8.698 1.00 74.24 O ATOM 371 OE2 GLU A 25 -2.580 13.082 7.788 1.00 35.22 O ATOM 0 H GLU A 25 -2.295 11.613 3.677 1.00 10.21 H new ATOM 0 HA GLU A 25 -0.443 9.540 4.239 1.00 53.33 H new ATOM 0 HB2 GLU A 25 -1.022 9.963 6.581 1.00 54.24 H new ATOM 0 HB3 GLU A 25 -0.706 11.448 5.706 1.00 54.24 H new ATOM 0 HG2 GLU A 25 -3.118 11.943 5.580 1.00 52.51 H new ATOM 0 HG3 GLU A 25 -3.508 10.401 6.317 1.00 52.51 H new ATOM 378 N LEU A 26 -3.678 8.769 4.531 1.00 54.35 N ATOM 379 CA LEU A 26 -4.686 7.693 4.590 1.00 11.30 C ATOM 380 C LEU A 26 -4.703 6.887 3.275 1.00 14.31 C ATOM 381 O LEU A 26 -4.827 5.663 3.294 1.00 34.01 O ATOM 382 CB LEU A 26 -6.088 8.315 4.838 1.00 0.31 C ATOM 383 CG LEU A 26 -6.346 8.947 6.237 1.00 43.54 C ATOM 384 CD1 LEU A 26 -7.675 9.729 6.240 1.00 2.30 C ATOM 385 CD2 LEU A 26 -6.353 7.866 7.329 1.00 20.02 C ATOM 0 H LEU A 26 -4.091 9.699 4.458 1.00 54.35 H new ATOM 0 HA LEU A 26 -4.430 7.017 5.406 1.00 11.30 H new ATOM 0 HB2 LEU A 26 -6.255 9.084 4.084 1.00 0.31 H new ATOM 0 HB3 LEU A 26 -6.836 7.539 4.674 1.00 0.31 H new ATOM 0 HG LEU A 26 -5.536 9.644 6.452 1.00 43.54 H new ATOM 0 HD11 LEU A 26 -7.839 10.164 7.226 1.00 2.30 H new ATOM 0 HD12 LEU A 26 -7.631 10.524 5.495 1.00 2.30 H new ATOM 0 HD13 LEU A 26 -8.496 9.053 6.001 1.00 2.30 H new ATOM 0 HD21 LEU A 26 -6.535 8.329 8.299 1.00 20.02 H new ATOM 0 HD22 LEU A 26 -7.140 7.142 7.119 1.00 20.02 H new ATOM 0 HD23 LEU A 26 -5.388 7.358 7.345 1.00 20.02 H new ATOM 397 N MET A 27 -4.592 7.613 2.141 1.00 51.40 N ATOM 398 CA MET A 27 -4.624 7.034 0.777 1.00 1.33 C ATOM 399 C MET A 27 -3.442 6.076 0.561 1.00 41.22 C ATOM 400 O MET A 27 -3.592 4.998 -0.033 1.00 35.52 O ATOM 401 CB MET A 27 -4.598 8.180 -0.273 1.00 71.21 C ATOM 402 CG MET A 27 -5.791 9.141 -0.187 1.00 61.01 C ATOM 403 SD MET A 27 -5.541 10.694 -1.075 1.00 2.54 S ATOM 404 CE MET A 27 -5.461 10.150 -2.774 1.00 31.55 C ATOM 0 H MET A 27 -4.477 8.626 2.145 1.00 51.40 H new ATOM 0 HA MET A 27 -5.543 6.460 0.658 1.00 1.33 H new ATOM 0 HB2 MET A 27 -3.677 8.750 -0.149 1.00 71.21 H new ATOM 0 HB3 MET A 27 -4.570 7.742 -1.271 1.00 71.21 H new ATOM 0 HG2 MET A 27 -6.676 8.644 -0.585 1.00 61.01 H new ATOM 0 HG3 MET A 27 -5.994 9.361 0.861 1.00 61.01 H new ATOM 0 HE1 MET A 27 -5.735 10.974 -3.433 1.00 31.55 H new ATOM 0 HE2 MET A 27 -4.447 9.823 -3.004 1.00 31.55 H new ATOM 0 HE3 MET A 27 -6.152 9.321 -2.923 1.00 31.55 H new ATOM 414 N GLY A 28 -2.276 6.494 1.084 1.00 63.11 N ATOM 415 CA GLY A 28 -1.076 5.685 1.066 1.00 63.34 C ATOM 416 C GLY A 28 -1.224 4.440 1.939 1.00 51.11 C ATOM 417 O GLY A 28 -1.001 3.332 1.465 1.00 3.43 O ATOM 0 H GLY A 28 -2.154 7.404 1.528 1.00 63.11 H new ATOM 0 HA2 GLY A 28 -0.853 5.387 0.042 1.00 63.34 H new ATOM 0 HA3 GLY A 28 -0.231 6.278 1.417 1.00 63.34 H new ATOM 421 N ARG A 29 -1.663 4.635 3.208 1.00 1.13 N ATOM 422 CA ARG A 29 -1.836 3.531 4.190 1.00 33.14 C ATOM 423 C ARG A 29 -2.862 2.489 3.702 1.00 73.01 C ATOM 424 O ARG A 29 -2.730 1.310 4.006 1.00 42.01 O ATOM 425 CB ARG A 29 -2.270 4.072 5.582 1.00 32.10 C ATOM 426 CG ARG A 29 -1.229 4.980 6.278 1.00 44.33 C ATOM 427 CD ARG A 29 -1.781 5.632 7.562 1.00 50.44 C ATOM 428 NE ARG A 29 -0.989 6.808 7.982 1.00 33.52 N ATOM 429 CZ ARG A 29 -1.502 7.961 8.458 1.00 63.34 C ATOM 430 NH1 ARG A 29 -2.818 8.125 8.591 1.00 25.03 N ATOM 431 NH2 ARG A 29 -0.693 8.956 8.790 1.00 51.22 N ATOM 0 H ARG A 29 -1.906 5.554 3.579 1.00 1.13 H new ATOM 0 HA ARG A 29 -0.865 3.046 4.286 1.00 33.14 H new ATOM 0 HB2 ARG A 29 -3.199 4.631 5.466 1.00 32.10 H new ATOM 0 HB3 ARG A 29 -2.487 3.226 6.234 1.00 32.10 H new ATOM 0 HG2 ARG A 29 -0.345 4.392 6.524 1.00 44.33 H new ATOM 0 HG3 ARG A 29 -0.911 5.760 5.586 1.00 44.33 H new ATOM 0 HD2 ARG A 29 -2.815 5.934 7.397 1.00 50.44 H new ATOM 0 HD3 ARG A 29 -1.788 4.896 8.366 1.00 50.44 H new ATOM 0 HE ARG A 29 0.026 6.742 7.906 1.00 33.52 H new ATOM 0 HH11 ARG A 29 -3.455 7.372 8.331 1.00 25.03 H new ATOM 0 HH12 ARG A 29 -3.188 9.004 8.953 1.00 25.03 H new ATOM 0 HH21 ARG A 29 0.316 8.849 8.685 1.00 51.22 H new ATOM 0 HH22 ARG A 29 -1.079 9.829 9.150 1.00 51.22 H new ATOM 445 N ALA A 30 -3.870 2.952 2.939 1.00 45.15 N ATOM 446 CA ALA A 30 -4.947 2.097 2.409 1.00 70.11 C ATOM 447 C ALA A 30 -4.389 1.078 1.401 1.00 44.33 C ATOM 448 O ALA A 30 -4.611 -0.128 1.546 1.00 32.14 O ATOM 449 CB ALA A 30 -6.038 2.966 1.774 1.00 22.54 C ATOM 0 H ALA A 30 -3.960 3.932 2.672 1.00 45.15 H new ATOM 0 HA ALA A 30 -5.389 1.535 3.232 1.00 70.11 H new ATOM 0 HB1 ALA A 30 -6.831 2.328 1.384 1.00 22.54 H new ATOM 0 HB2 ALA A 30 -6.451 3.639 2.526 1.00 22.54 H new ATOM 0 HB3 ALA A 30 -5.610 3.550 0.960 1.00 22.54 H new ATOM 455 N LEU A 31 -3.633 1.588 0.404 1.00 74.41 N ATOM 456 CA LEU A 31 -2.982 0.756 -0.630 1.00 13.32 C ATOM 457 C LEU A 31 -1.840 -0.085 -0.021 1.00 41.44 C ATOM 458 O LEU A 31 -1.559 -1.191 -0.482 1.00 5.21 O ATOM 459 CB LEU A 31 -2.437 1.646 -1.778 1.00 34.53 C ATOM 460 CG LEU A 31 -3.496 2.493 -2.554 1.00 70.23 C ATOM 461 CD1 LEU A 31 -2.823 3.404 -3.602 1.00 51.43 C ATOM 462 CD2 LEU A 31 -4.574 1.590 -3.200 1.00 72.53 C ATOM 0 H LEU A 31 -3.458 2.587 0.294 1.00 74.41 H new ATOM 0 HA LEU A 31 -3.730 0.076 -1.037 1.00 13.32 H new ATOM 0 HB2 LEU A 31 -1.693 2.325 -1.362 1.00 34.53 H new ATOM 0 HB3 LEU A 31 -1.920 1.006 -2.492 1.00 34.53 H new ATOM 0 HG LEU A 31 -3.998 3.137 -1.832 1.00 70.23 H new ATOM 0 HD11 LEU A 31 -3.585 3.981 -4.126 1.00 51.43 H new ATOM 0 HD12 LEU A 31 -2.132 4.084 -3.103 1.00 51.43 H new ATOM 0 HD13 LEU A 31 -2.275 2.792 -4.318 1.00 51.43 H new ATOM 0 HD21 LEU A 31 -5.296 2.209 -3.732 1.00 72.53 H new ATOM 0 HD22 LEU A 31 -4.100 0.902 -3.900 1.00 72.53 H new ATOM 0 HD23 LEU A 31 -5.086 1.022 -2.423 1.00 72.53 H new ATOM 474 N TYR A 32 -1.204 0.464 1.031 1.00 51.31 N ATOM 475 CA TYR A 32 -0.114 -0.199 1.767 1.00 62.14 C ATOM 476 C TYR A 32 -0.638 -1.468 2.473 1.00 32.21 C ATOM 477 O TYR A 32 -0.003 -2.524 2.398 1.00 54.14 O ATOM 478 CB TYR A 32 0.513 0.792 2.791 1.00 30.25 C ATOM 479 CG TYR A 32 1.617 0.196 3.674 1.00 52.01 C ATOM 480 CD1 TYR A 32 2.810 -0.254 3.113 1.00 45.41 C ATOM 481 CD2 TYR A 32 1.457 0.061 5.058 1.00 44.22 C ATOM 482 CE1 TYR A 32 3.802 -0.804 3.894 1.00 5.32 C ATOM 483 CE2 TYR A 32 2.449 -0.492 5.842 1.00 40.11 C ATOM 484 CZ TYR A 32 3.619 -0.927 5.254 1.00 21.03 C ATOM 485 OH TYR A 32 4.612 -1.489 6.031 1.00 2.41 O ATOM 0 H TYR A 32 -1.435 1.388 1.396 1.00 51.31 H new ATOM 0 HA TYR A 32 0.661 -0.502 1.063 1.00 62.14 H new ATOM 0 HB2 TYR A 32 0.923 1.643 2.247 1.00 30.25 H new ATOM 0 HB3 TYR A 32 -0.279 1.176 3.434 1.00 30.25 H new ATOM 0 HD1 TYR A 32 2.960 -0.170 2.047 1.00 45.41 H new ATOM 0 HD2 TYR A 32 0.540 0.396 5.521 1.00 44.22 H new ATOM 0 HE1 TYR A 32 4.723 -1.139 3.441 1.00 5.32 H new ATOM 0 HE2 TYR A 32 2.310 -0.584 6.909 1.00 40.11 H new ATOM 0 HH TYR A 32 5.186 -2.053 5.471 1.00 2.41 H new ATOM 495 N ASN A 33 -1.819 -1.340 3.132 1.00 1.13 N ATOM 496 CA ASN A 33 -2.494 -2.461 3.825 1.00 20.13 C ATOM 497 C ASN A 33 -2.872 -3.552 2.820 1.00 23.22 C ATOM 498 O ASN A 33 -2.631 -4.727 3.069 1.00 10.03 O ATOM 499 CB ASN A 33 -3.761 -1.981 4.599 1.00 42.33 C ATOM 500 CG ASN A 33 -3.449 -1.070 5.796 1.00 34.14 C ATOM 501 OD1 ASN A 33 -2.399 -1.181 6.433 1.00 54.04 O ATOM 502 ND2 ASN A 33 -4.364 -0.161 6.111 1.00 55.13 N ATOM 0 H ASN A 33 -2.326 -0.457 3.196 1.00 1.13 H new ATOM 0 HA ASN A 33 -1.794 -2.869 4.554 1.00 20.13 H new ATOM 0 HB2 ASN A 33 -4.416 -1.448 3.910 1.00 42.33 H new ATOM 0 HB3 ASN A 33 -4.312 -2.853 4.952 1.00 42.33 H new ATOM 0 HD21 ASN A 33 -4.208 0.469 6.898 1.00 55.13 H new ATOM 0 HD22 ASN A 33 -5.223 -0.092 5.566 1.00 55.13 H new ATOM 509 N ILE A 34 -3.428 -3.121 1.664 1.00 21.10 N ATOM 510 CA ILE A 34 -3.778 -4.012 0.539 1.00 64.30 C ATOM 511 C ILE A 34 -2.546 -4.818 0.080 1.00 50.24 C ATOM 512 O ILE A 34 -2.636 -6.029 -0.155 1.00 34.15 O ATOM 513 CB ILE A 34 -4.356 -3.187 -0.679 1.00 51.24 C ATOM 514 CG1 ILE A 34 -5.705 -2.501 -0.297 1.00 12.24 C ATOM 515 CG2 ILE A 34 -4.519 -4.066 -1.943 1.00 42.25 C ATOM 516 CD1 ILE A 34 -6.285 -1.579 -1.363 1.00 50.21 C ATOM 0 H ILE A 34 -3.646 -2.141 1.487 1.00 21.10 H new ATOM 0 HA ILE A 34 -4.545 -4.702 0.890 1.00 64.30 H new ATOM 0 HB ILE A 34 -3.632 -2.408 -0.917 1.00 51.24 H new ATOM 0 HG12 ILE A 34 -6.438 -3.276 -0.071 1.00 12.24 H new ATOM 0 HG13 ILE A 34 -5.557 -1.926 0.617 1.00 12.24 H new ATOM 0 HG21 ILE A 34 -4.919 -3.462 -2.757 1.00 42.25 H new ATOM 0 HG22 ILE A 34 -3.549 -4.470 -2.233 1.00 42.25 H new ATOM 0 HG23 ILE A 34 -5.204 -4.886 -1.730 1.00 42.25 H new ATOM 0 HD11 ILE A 34 -7.221 -1.151 -1.004 1.00 50.21 H new ATOM 0 HD12 ILE A 34 -5.577 -0.778 -1.575 1.00 50.21 H new ATOM 0 HD13 ILE A 34 -6.472 -2.148 -2.274 1.00 50.21 H new ATOM 528 N GLY A 35 -1.400 -4.116 -0.021 1.00 62.21 N ATOM 529 CA GLY A 35 -0.137 -4.720 -0.421 1.00 23.03 C ATOM 530 C GLY A 35 0.353 -5.767 0.574 1.00 24.02 C ATOM 531 O GLY A 35 0.899 -6.793 0.171 1.00 62.12 O ATOM 0 H GLY A 35 -1.336 -3.117 0.174 1.00 62.21 H new ATOM 0 HA2 GLY A 35 -0.254 -5.182 -1.401 1.00 23.03 H new ATOM 0 HA3 GLY A 35 0.618 -3.940 -0.524 1.00 23.03 H new ATOM 535 N LEU A 36 0.160 -5.492 1.886 1.00 22.44 N ATOM 536 CA LEU A 36 0.528 -6.424 2.975 1.00 3.44 C ATOM 537 C LEU A 36 -0.301 -7.713 2.873 1.00 42.23 C ATOM 538 O LEU A 36 0.232 -8.818 3.066 1.00 71.31 O ATOM 539 CB LEU A 36 0.321 -5.758 4.368 1.00 33.41 C ATOM 540 CG LEU A 36 1.220 -4.517 4.678 1.00 12.03 C ATOM 541 CD1 LEU A 36 0.831 -3.873 6.025 1.00 15.24 C ATOM 542 CD2 LEU A 36 2.723 -4.879 4.644 1.00 65.14 C ATOM 0 H LEU A 36 -0.254 -4.620 2.217 1.00 22.44 H new ATOM 0 HA LEU A 36 1.584 -6.674 2.870 1.00 3.44 H new ATOM 0 HB2 LEU A 36 -0.723 -5.455 4.452 1.00 33.41 H new ATOM 0 HB3 LEU A 36 0.497 -6.510 5.137 1.00 33.41 H new ATOM 0 HG LEU A 36 1.046 -3.782 3.892 1.00 12.03 H new ATOM 0 HD11 LEU A 36 1.472 -3.012 6.215 1.00 15.24 H new ATOM 0 HD12 LEU A 36 -0.209 -3.549 5.987 1.00 15.24 H new ATOM 0 HD13 LEU A 36 0.955 -4.602 6.826 1.00 15.24 H new ATOM 0 HD21 LEU A 36 3.316 -3.991 4.864 1.00 65.14 H new ATOM 0 HD22 LEU A 36 2.929 -5.647 5.389 1.00 65.14 H new ATOM 0 HD23 LEU A 36 2.985 -5.254 3.655 1.00 65.14 H new ATOM 554 N GLU A 37 -1.601 -7.545 2.546 1.00 64.31 N ATOM 555 CA GLU A 37 -2.538 -8.662 2.356 1.00 54.44 C ATOM 556 C GLU A 37 -2.107 -9.524 1.156 1.00 23.23 C ATOM 557 O GLU A 37 -2.123 -10.752 1.235 1.00 72.54 O ATOM 558 CB GLU A 37 -3.989 -8.155 2.151 1.00 5.11 C ATOM 559 CG GLU A 37 -4.535 -7.219 3.248 1.00 32.03 C ATOM 560 CD GLU A 37 -4.408 -7.773 4.681 1.00 71.42 C ATOM 561 OE1 GLU A 37 -5.262 -8.591 5.097 1.00 54.54 O ATOM 562 OE2 GLU A 37 -3.456 -7.387 5.403 1.00 24.33 O ATOM 0 H GLU A 37 -2.026 -6.628 2.407 1.00 64.31 H new ATOM 0 HA GLU A 37 -2.517 -9.270 3.260 1.00 54.44 H new ATOM 0 HB2 GLU A 37 -4.039 -7.632 1.196 1.00 5.11 H new ATOM 0 HB3 GLU A 37 -4.649 -9.020 2.076 1.00 5.11 H new ATOM 0 HG2 GLU A 37 -4.007 -6.267 3.192 1.00 32.03 H new ATOM 0 HG3 GLU A 37 -5.586 -7.013 3.043 1.00 32.03 H new ATOM 569 N LYS A 38 -1.706 -8.857 0.053 1.00 21.21 N ATOM 570 CA LYS A 38 -1.190 -9.531 -1.155 1.00 51.23 C ATOM 571 C LYS A 38 0.067 -10.359 -0.816 1.00 65.41 C ATOM 572 O LYS A 38 0.144 -11.548 -1.136 1.00 51.24 O ATOM 573 CB LYS A 38 -0.858 -8.488 -2.261 1.00 3.43 C ATOM 574 CG LYS A 38 -2.066 -7.742 -2.875 1.00 42.03 C ATOM 575 CD LYS A 38 -3.029 -8.679 -3.643 1.00 14.40 C ATOM 576 CE LYS A 38 -4.147 -7.914 -4.366 1.00 2.54 C ATOM 577 NZ LYS A 38 -5.096 -8.832 -5.053 1.00 72.40 N ATOM 0 H LYS A 38 -1.731 -7.840 -0.024 1.00 21.21 H new ATOM 0 HA LYS A 38 -1.963 -10.203 -1.528 1.00 51.23 H new ATOM 0 HB2 LYS A 38 -0.175 -7.749 -1.842 1.00 3.43 H new ATOM 0 HB3 LYS A 38 -0.324 -8.997 -3.064 1.00 3.43 H new ATOM 0 HG2 LYS A 38 -2.616 -7.237 -2.081 1.00 42.03 H new ATOM 0 HG3 LYS A 38 -1.703 -6.969 -3.552 1.00 42.03 H new ATOM 0 HD2 LYS A 38 -2.462 -9.259 -4.371 1.00 14.40 H new ATOM 0 HD3 LYS A 38 -3.472 -9.389 -2.945 1.00 14.40 H new ATOM 0 HE2 LYS A 38 -4.691 -7.302 -3.647 1.00 2.54 H new ATOM 0 HE3 LYS A 38 -3.708 -7.234 -5.096 1.00 2.54 H new ATOM 0 HZ1 LYS A 38 -5.844 -8.276 -5.514 1.00 72.40 H new ATOM 0 HZ2 LYS A 38 -4.585 -9.387 -5.769 1.00 72.40 H new ATOM 0 HZ3 LYS A 38 -5.522 -9.476 -4.356 1.00 72.40 H new ATOM 591 N ASN A 39 0.998 -9.710 -0.103 1.00 60.24 N ATOM 592 CA ASN A 39 2.327 -10.259 0.228 1.00 43.30 C ATOM 593 C ASN A 39 2.216 -11.555 1.063 1.00 41.20 C ATOM 594 O ASN A 39 2.919 -12.534 0.790 1.00 21.43 O ATOM 595 CB ASN A 39 3.149 -9.169 0.981 1.00 3.14 C ATOM 596 CG ASN A 39 4.605 -9.547 1.280 1.00 34.24 C ATOM 597 OD1 ASN A 39 5.235 -10.328 0.560 1.00 13.02 O ATOM 598 ND2 ASN A 39 5.154 -8.969 2.338 1.00 22.20 N ATOM 0 H ASN A 39 0.849 -8.772 0.268 1.00 60.24 H new ATOM 0 HA ASN A 39 2.841 -10.528 -0.695 1.00 43.30 H new ATOM 0 HB2 ASN A 39 3.141 -8.255 0.387 1.00 3.14 H new ATOM 0 HB3 ASN A 39 2.648 -8.942 1.922 1.00 3.14 H new ATOM 0 HD21 ASN A 39 6.126 -9.164 2.579 1.00 22.20 H new ATOM 0 HD22 ASN A 39 4.605 -8.329 2.912 1.00 22.20 H new ATOM 605 N LYS A 40 1.287 -11.566 2.045 1.00 24.41 N ATOM 606 CA LYS A 40 1.090 -12.731 2.947 1.00 10.13 C ATOM 607 C LYS A 40 0.371 -13.899 2.221 1.00 44.34 C ATOM 608 O LYS A 40 0.502 -15.056 2.627 1.00 14.24 O ATOM 609 CB LYS A 40 0.322 -12.310 4.239 1.00 14.50 C ATOM 610 CG LYS A 40 -1.152 -11.904 4.021 1.00 34.24 C ATOM 611 CD LYS A 40 -1.849 -11.349 5.288 1.00 2.12 C ATOM 612 CE LYS A 40 -1.208 -10.057 5.827 1.00 11.25 C ATOM 613 NZ LYS A 40 -2.055 -9.412 6.869 1.00 31.41 N ATOM 0 H LYS A 40 0.661 -10.784 2.236 1.00 24.41 H new ATOM 0 HA LYS A 40 2.075 -13.091 3.243 1.00 10.13 H new ATOM 0 HB2 LYS A 40 0.354 -13.137 4.948 1.00 14.50 H new ATOM 0 HB3 LYS A 40 0.849 -11.474 4.700 1.00 14.50 H new ATOM 0 HG2 LYS A 40 -1.198 -11.150 3.235 1.00 34.24 H new ATOM 0 HG3 LYS A 40 -1.708 -12.771 3.664 1.00 34.24 H new ATOM 0 HD2 LYS A 40 -2.898 -11.157 5.061 1.00 2.12 H new ATOM 0 HD3 LYS A 40 -1.825 -12.110 6.068 1.00 2.12 H new ATOM 0 HE2 LYS A 40 -0.228 -10.285 6.245 1.00 11.25 H new ATOM 0 HE3 LYS A 40 -1.049 -9.359 5.005 1.00 11.25 H new ATOM 0 HZ1 LYS A 40 -1.447 -9.001 7.606 1.00 31.41 H new ATOM 0 HZ2 LYS A 40 -2.628 -8.661 6.434 1.00 31.41 H new ATOM 0 HZ3 LYS A 40 -2.683 -10.123 7.295 1.00 31.41 H new ATOM 627 N MET A 41 -0.378 -13.582 1.138 1.00 74.13 N ATOM 628 CA MET A 41 -1.071 -14.600 0.298 1.00 52.21 C ATOM 629 C MET A 41 -0.141 -15.182 -0.777 1.00 15.11 C ATOM 630 O MET A 41 -0.514 -16.137 -1.462 1.00 73.44 O ATOM 631 CB MET A 41 -2.328 -13.991 -0.383 1.00 32.03 C ATOM 632 CG MET A 41 -3.427 -13.561 0.592 1.00 13.15 C ATOM 633 SD MET A 41 -4.904 -12.920 -0.228 1.00 64.24 S ATOM 634 CE MET A 41 -4.261 -11.498 -1.111 1.00 75.30 C ATOM 0 H MET A 41 -0.521 -12.623 0.820 1.00 74.13 H new ATOM 0 HA MET A 41 -1.374 -15.407 0.965 1.00 52.21 H new ATOM 0 HB2 MET A 41 -2.024 -13.127 -0.974 1.00 32.03 H new ATOM 0 HB3 MET A 41 -2.741 -14.723 -1.078 1.00 32.03 H new ATOM 0 HG2 MET A 41 -3.706 -14.413 1.212 1.00 13.15 H new ATOM 0 HG3 MET A 41 -3.031 -12.796 1.260 1.00 13.15 H new ATOM 0 HE1 MET A 41 -4.972 -11.195 -1.880 1.00 75.30 H new ATOM 0 HE2 MET A 41 -4.109 -10.675 -0.413 1.00 75.30 H new ATOM 0 HE3 MET A 41 -3.311 -11.758 -1.577 1.00 75.30 H new ATOM 644 N GLY A 42 1.060 -14.592 -0.930 1.00 74.40 N ATOM 645 CA GLY A 42 2.023 -15.019 -1.955 1.00 14.41 C ATOM 646 C GLY A 42 1.921 -14.207 -3.239 1.00 14.31 C ATOM 647 O GLY A 42 2.675 -14.449 -4.188 1.00 64.23 O ATOM 0 H GLY A 42 1.384 -13.816 -0.353 1.00 74.40 H new ATOM 0 HA2 GLY A 42 3.033 -14.932 -1.556 1.00 14.41 H new ATOM 0 HA3 GLY A 42 1.860 -16.072 -2.183 1.00 14.41 H new ATOM 651 N LYS A 43 0.983 -13.242 -3.269 1.00 54.14 N ATOM 652 CA LYS A 43 0.821 -12.294 -4.381 1.00 42.22 C ATOM 653 C LYS A 43 1.843 -11.152 -4.225 1.00 54.44 C ATOM 654 O LYS A 43 1.500 -10.012 -3.914 1.00 54.03 O ATOM 655 CB LYS A 43 -0.638 -11.768 -4.420 1.00 5.20 C ATOM 656 CG LYS A 43 -1.691 -12.857 -4.711 1.00 73.10 C ATOM 657 CD LYS A 43 -3.135 -12.295 -4.750 1.00 24.11 C ATOM 658 CE LYS A 43 -4.137 -13.293 -5.345 1.00 14.14 C ATOM 659 NZ LYS A 43 -3.808 -13.628 -6.756 1.00 41.33 N ATOM 0 H LYS A 43 0.312 -13.099 -2.514 1.00 54.14 H new ATOM 0 HA LYS A 43 1.012 -12.792 -5.332 1.00 42.22 H new ATOM 0 HB2 LYS A 43 -0.870 -11.299 -3.464 1.00 5.20 H new ATOM 0 HB3 LYS A 43 -0.713 -10.992 -5.182 1.00 5.20 H new ATOM 0 HG2 LYS A 43 -1.464 -13.331 -5.666 1.00 73.10 H new ATOM 0 HG3 LYS A 43 -1.627 -13.632 -3.947 1.00 73.10 H new ATOM 0 HD2 LYS A 43 -3.446 -12.031 -3.739 1.00 24.11 H new ATOM 0 HD3 LYS A 43 -3.149 -11.377 -5.338 1.00 24.11 H new ATOM 0 HE2 LYS A 43 -4.142 -14.204 -4.746 1.00 14.14 H new ATOM 0 HE3 LYS A 43 -5.142 -12.873 -5.295 1.00 14.14 H new ATOM 0 HZ1 LYS A 43 -4.687 -13.719 -7.305 1.00 41.33 H new ATOM 0 HZ2 LYS A 43 -3.221 -12.873 -7.164 1.00 41.33 H new ATOM 0 HZ3 LYS A 43 -3.286 -14.527 -6.787 1.00 41.33 H new ATOM 673 N VAL A 44 3.109 -11.518 -4.435 1.00 23.42 N ATOM 674 CA VAL A 44 4.284 -10.662 -4.220 1.00 14.15 C ATOM 675 C VAL A 44 4.332 -9.498 -5.231 1.00 54.42 C ATOM 676 O VAL A 44 4.583 -8.355 -4.858 1.00 54.33 O ATOM 677 CB VAL A 44 5.592 -11.533 -4.334 1.00 31.02 C ATOM 678 CG1 VAL A 44 6.871 -10.682 -4.210 1.00 41.21 C ATOM 679 CG2 VAL A 44 5.582 -12.684 -3.292 1.00 60.12 C ATOM 0 H VAL A 44 3.356 -12.449 -4.771 1.00 23.42 H new ATOM 0 HA VAL A 44 4.214 -10.228 -3.223 1.00 14.15 H new ATOM 0 HB VAL A 44 5.600 -11.973 -5.331 1.00 31.02 H new ATOM 0 HG11 VAL A 44 7.746 -11.326 -4.295 1.00 41.21 H new ATOM 0 HG12 VAL A 44 6.891 -9.937 -5.005 1.00 41.21 H new ATOM 0 HG13 VAL A 44 6.882 -10.180 -3.242 1.00 41.21 H new ATOM 0 HG21 VAL A 44 6.495 -13.271 -3.390 1.00 60.12 H new ATOM 0 HG22 VAL A 44 5.526 -12.265 -2.287 1.00 60.12 H new ATOM 0 HG23 VAL A 44 4.718 -13.325 -3.466 1.00 60.12 H new ATOM 689 N LYS A 45 4.078 -9.822 -6.511 1.00 5.42 N ATOM 690 CA LYS A 45 4.147 -8.860 -7.636 1.00 44.43 C ATOM 691 C LYS A 45 2.989 -7.845 -7.551 1.00 32.14 C ATOM 692 O LYS A 45 3.146 -6.671 -7.916 1.00 32.15 O ATOM 693 CB LYS A 45 4.142 -9.608 -9.010 1.00 61.35 C ATOM 694 CG LYS A 45 5.490 -10.293 -9.388 1.00 13.24 C ATOM 695 CD LYS A 45 5.949 -11.379 -8.380 1.00 12.35 C ATOM 696 CE LYS A 45 7.253 -12.077 -8.797 1.00 4.11 C ATOM 697 NZ LYS A 45 7.127 -12.768 -10.111 1.00 42.14 N ATOM 0 H LYS A 45 3.817 -10.764 -6.801 1.00 5.42 H new ATOM 0 HA LYS A 45 5.085 -8.310 -7.561 1.00 44.43 H new ATOM 0 HB2 LYS A 45 3.359 -10.366 -8.992 1.00 61.35 H new ATOM 0 HB3 LYS A 45 3.880 -8.897 -9.794 1.00 61.35 H new ATOM 0 HG2 LYS A 45 5.392 -10.746 -10.375 1.00 13.24 H new ATOM 0 HG3 LYS A 45 6.265 -9.530 -9.463 1.00 13.24 H new ATOM 0 HD2 LYS A 45 6.086 -10.922 -7.400 1.00 12.35 H new ATOM 0 HD3 LYS A 45 5.162 -12.126 -8.276 1.00 12.35 H new ATOM 0 HE2 LYS A 45 8.056 -11.341 -8.851 1.00 4.11 H new ATOM 0 HE3 LYS A 45 7.535 -12.801 -8.033 1.00 4.11 H new ATOM 0 HZ1 LYS A 45 7.973 -13.348 -10.281 1.00 42.14 H new ATOM 0 HZ2 LYS A 45 6.285 -13.378 -10.103 1.00 42.14 H new ATOM 0 HZ3 LYS A 45 7.035 -12.061 -10.868 1.00 42.14 H new ATOM 711 N GLU A 46 1.834 -8.323 -7.054 1.00 44.33 N ATOM 712 CA GLU A 46 0.648 -7.485 -6.797 1.00 23.22 C ATOM 713 C GLU A 46 0.892 -6.573 -5.581 1.00 73.25 C ATOM 714 O GLU A 46 0.459 -5.420 -5.574 1.00 72.44 O ATOM 715 CB GLU A 46 -0.600 -8.382 -6.588 1.00 21.10 C ATOM 716 CG GLU A 46 -0.977 -9.204 -7.840 1.00 40.42 C ATOM 717 CD GLU A 46 -2.172 -10.151 -7.636 1.00 43.24 C ATOM 718 OE1 GLU A 46 -3.243 -9.684 -7.193 1.00 1.14 O ATOM 719 OE2 GLU A 46 -2.060 -11.358 -7.938 1.00 53.54 O ATOM 0 H GLU A 46 1.696 -9.306 -6.818 1.00 44.33 H new ATOM 0 HA GLU A 46 0.466 -6.847 -7.661 1.00 23.22 H new ATOM 0 HB2 GLU A 46 -0.415 -9.063 -5.757 1.00 21.10 H new ATOM 0 HB3 GLU A 46 -1.446 -7.756 -6.305 1.00 21.10 H new ATOM 0 HG2 GLU A 46 -1.206 -8.518 -8.656 1.00 40.42 H new ATOM 0 HG3 GLU A 46 -0.112 -9.790 -8.150 1.00 40.42 H new ATOM 726 N ALA A 47 1.627 -7.107 -4.580 1.00 12.23 N ATOM 727 CA ALA A 47 2.048 -6.355 -3.385 1.00 65.31 C ATOM 728 C ALA A 47 2.928 -5.157 -3.780 1.00 30.00 C ATOM 729 O ALA A 47 2.722 -4.054 -3.275 1.00 43.30 O ATOM 730 CB ALA A 47 2.791 -7.279 -2.405 1.00 61.14 C ATOM 0 H ALA A 47 1.944 -8.076 -4.582 1.00 12.23 H new ATOM 0 HA ALA A 47 1.158 -5.971 -2.887 1.00 65.31 H new ATOM 0 HB1 ALA A 47 3.096 -6.709 -1.527 1.00 61.14 H new ATOM 0 HB2 ALA A 47 2.131 -8.091 -2.099 1.00 61.14 H new ATOM 0 HB3 ALA A 47 3.673 -7.693 -2.893 1.00 61.14 H new ATOM 736 N ILE A 48 3.874 -5.410 -4.722 1.00 30.10 N ATOM 737 CA ILE A 48 4.792 -4.391 -5.281 1.00 41.54 C ATOM 738 C ILE A 48 4.017 -3.185 -5.815 1.00 24.42 C ATOM 739 O ILE A 48 4.331 -2.048 -5.458 1.00 53.55 O ATOM 740 CB ILE A 48 5.685 -4.995 -6.438 1.00 4.54 C ATOM 741 CG1 ILE A 48 6.600 -6.131 -5.895 1.00 2.42 C ATOM 742 CG2 ILE A 48 6.532 -3.909 -7.160 1.00 21.20 C ATOM 743 CD1 ILE A 48 7.362 -6.881 -6.967 1.00 61.11 C ATOM 0 H ILE A 48 4.020 -6.339 -5.117 1.00 30.10 H new ATOM 0 HA ILE A 48 5.441 -4.066 -4.468 1.00 41.54 H new ATOM 0 HB ILE A 48 5.004 -5.416 -7.177 1.00 4.54 H new ATOM 0 HG12 ILE A 48 7.313 -5.702 -5.191 1.00 2.42 H new ATOM 0 HG13 ILE A 48 5.988 -6.840 -5.337 1.00 2.42 H new ATOM 0 HG21 ILE A 48 7.127 -4.375 -7.945 1.00 21.20 H new ATOM 0 HG22 ILE A 48 5.869 -3.164 -7.600 1.00 21.20 H new ATOM 0 HG23 ILE A 48 7.194 -3.426 -6.441 1.00 21.20 H new ATOM 0 HD11 ILE A 48 7.975 -7.655 -6.504 1.00 61.11 H new ATOM 0 HD12 ILE A 48 6.657 -7.342 -7.659 1.00 61.11 H new ATOM 0 HD13 ILE A 48 8.003 -6.187 -7.511 1.00 61.11 H new ATOM 755 N GLU A 49 2.990 -3.465 -6.647 1.00 24.44 N ATOM 756 CA GLU A 49 2.142 -2.431 -7.263 1.00 73.15 C ATOM 757 C GLU A 49 1.553 -1.504 -6.197 1.00 72.52 C ATOM 758 O GLU A 49 1.725 -0.293 -6.259 1.00 24.13 O ATOM 759 CB GLU A 49 0.995 -3.082 -8.088 1.00 35.32 C ATOM 760 CG GLU A 49 1.471 -3.897 -9.305 1.00 52.22 C ATOM 761 CD GLU A 49 2.281 -3.050 -10.307 1.00 43.30 C ATOM 762 OE1 GLU A 49 1.664 -2.318 -11.115 1.00 22.20 O ATOM 763 OE2 GLU A 49 3.531 -3.094 -10.278 1.00 2.11 O ATOM 0 H GLU A 49 2.729 -4.416 -6.908 1.00 24.44 H new ATOM 0 HA GLU A 49 2.768 -1.841 -7.933 1.00 73.15 H new ATOM 0 HB2 GLU A 49 0.417 -3.734 -7.433 1.00 35.32 H new ATOM 0 HB3 GLU A 49 0.321 -2.298 -8.432 1.00 35.32 H new ATOM 0 HG2 GLU A 49 2.083 -4.731 -8.962 1.00 52.22 H new ATOM 0 HG3 GLU A 49 0.606 -4.324 -9.812 1.00 52.22 H new ATOM 770 N TYR A 50 0.938 -2.112 -5.183 1.00 20.34 N ATOM 771 CA TYR A 50 0.224 -1.390 -4.126 1.00 44.23 C ATOM 772 C TYR A 50 1.162 -0.637 -3.170 1.00 13.42 C ATOM 773 O TYR A 50 0.772 0.405 -2.643 1.00 44.15 O ATOM 774 CB TYR A 50 -0.699 -2.355 -3.364 1.00 33.04 C ATOM 775 CG TYR A 50 -1.945 -2.732 -4.174 1.00 3.23 C ATOM 776 CD1 TYR A 50 -2.962 -1.793 -4.387 1.00 11.51 C ATOM 777 CD2 TYR A 50 -2.099 -4.001 -4.748 1.00 0.33 C ATOM 778 CE1 TYR A 50 -4.081 -2.110 -5.125 1.00 44.15 C ATOM 779 CE2 TYR A 50 -3.216 -4.316 -5.492 1.00 12.10 C ATOM 780 CZ TYR A 50 -4.202 -3.369 -5.678 1.00 34.54 C ATOM 781 OH TYR A 50 -5.315 -3.680 -6.419 1.00 74.21 O ATOM 0 H TYR A 50 0.920 -3.126 -5.070 1.00 20.34 H new ATOM 0 HA TYR A 50 -0.381 -0.623 -4.609 1.00 44.23 H new ATOM 0 HB2 TYR A 50 -0.146 -3.259 -3.111 1.00 33.04 H new ATOM 0 HB3 TYR A 50 -1.005 -1.895 -2.424 1.00 33.04 H new ATOM 0 HD1 TYR A 50 -2.867 -0.803 -3.965 1.00 11.51 H new ATOM 0 HD2 TYR A 50 -1.329 -4.745 -4.605 1.00 0.33 H new ATOM 0 HE1 TYR A 50 -4.860 -1.377 -5.270 1.00 44.15 H new ATOM 0 HE2 TYR A 50 -3.319 -5.299 -5.927 1.00 12.10 H new ATOM 0 HH TYR A 50 -5.247 -4.604 -6.739 1.00 74.21 H new ATOM 791 N PHE A 51 2.380 -1.163 -2.943 1.00 34.21 N ATOM 792 CA PHE A 51 3.397 -0.469 -2.123 1.00 32.35 C ATOM 793 C PHE A 51 4.012 0.707 -2.905 1.00 74.32 C ATOM 794 O PHE A 51 4.417 1.689 -2.301 1.00 73.51 O ATOM 795 CB PHE A 51 4.545 -1.405 -1.686 1.00 15.14 C ATOM 796 CG PHE A 51 4.184 -2.575 -0.780 1.00 22.31 C ATOM 797 CD1 PHE A 51 3.263 -2.439 0.254 1.00 60.12 C ATOM 798 CD2 PHE A 51 4.808 -3.815 -0.953 1.00 54.45 C ATOM 799 CE1 PHE A 51 2.976 -3.504 1.083 1.00 11.11 C ATOM 800 CE2 PHE A 51 4.513 -4.880 -0.128 1.00 22.44 C ATOM 801 CZ PHE A 51 3.597 -4.726 0.888 1.00 61.53 C ATOM 0 H PHE A 51 2.685 -2.063 -3.313 1.00 34.21 H new ATOM 0 HA PHE A 51 2.877 -0.113 -1.233 1.00 32.35 H new ATOM 0 HB2 PHE A 51 5.014 -1.806 -2.584 1.00 15.14 H new ATOM 0 HB3 PHE A 51 5.296 -0.802 -1.176 1.00 15.14 H new ATOM 0 HD1 PHE A 51 2.768 -1.492 0.409 1.00 60.12 H new ATOM 0 HD2 PHE A 51 5.532 -3.940 -1.745 1.00 54.45 H new ATOM 0 HE1 PHE A 51 2.265 -3.384 1.887 1.00 11.11 H new ATOM 0 HE2 PHE A 51 4.999 -5.832 -0.279 1.00 22.44 H new ATOM 0 HZ PHE A 51 3.362 -5.559 1.534 1.00 61.53 H new ATOM 811 N LEU A 52 4.088 0.570 -4.246 1.00 22.45 N ATOM 812 CA LEU A 52 4.673 1.609 -5.140 1.00 21.10 C ATOM 813 C LEU A 52 3.724 2.808 -5.227 1.00 14.52 C ATOM 814 O LEU A 52 4.156 3.959 -5.172 1.00 63.10 O ATOM 815 CB LEU A 52 4.946 1.045 -6.576 1.00 4.31 C ATOM 816 CG LEU A 52 6.245 0.194 -6.767 1.00 61.42 C ATOM 817 CD1 LEU A 52 6.304 -0.416 -8.184 1.00 61.22 C ATOM 818 CD2 LEU A 52 7.510 1.030 -6.481 1.00 52.24 C ATOM 0 H LEU A 52 3.750 -0.255 -4.742 1.00 22.45 H new ATOM 0 HA LEU A 52 5.627 1.921 -4.715 1.00 21.10 H new ATOM 0 HB2 LEU A 52 4.093 0.432 -6.868 1.00 4.31 H new ATOM 0 HB3 LEU A 52 4.986 1.886 -7.269 1.00 4.31 H new ATOM 0 HG LEU A 52 6.212 -0.622 -6.045 1.00 61.42 H new ATOM 0 HD11 LEU A 52 7.217 -1.002 -8.290 1.00 61.22 H new ATOM 0 HD12 LEU A 52 5.439 -1.060 -8.339 1.00 61.22 H new ATOM 0 HD13 LEU A 52 6.298 0.384 -8.925 1.00 61.22 H new ATOM 0 HD21 LEU A 52 8.395 0.410 -6.622 1.00 52.24 H new ATOM 0 HD22 LEU A 52 7.548 1.878 -7.165 1.00 52.24 H new ATOM 0 HD23 LEU A 52 7.482 1.393 -5.454 1.00 52.24 H new ATOM 830 N ARG A 53 2.428 2.498 -5.371 1.00 31.15 N ATOM 831 CA ARG A 53 1.354 3.494 -5.463 1.00 61.01 C ATOM 832 C ARG A 53 1.142 4.167 -4.102 1.00 3.33 C ATOM 833 O ARG A 53 0.979 5.379 -4.041 1.00 51.23 O ATOM 834 CB ARG A 53 0.058 2.810 -5.971 1.00 1.13 C ATOM 835 CG ARG A 53 0.228 2.158 -7.360 1.00 22.24 C ATOM 836 CD ARG A 53 -0.920 1.207 -7.747 1.00 61.51 C ATOM 837 NE ARG A 53 -0.554 0.361 -8.901 1.00 14.33 N ATOM 838 CZ ARG A 53 -1.421 -0.296 -9.689 1.00 54.01 C ATOM 839 NH1 ARG A 53 -2.737 -0.211 -9.487 1.00 64.21 N ATOM 840 NH2 ARG A 53 -0.961 -1.042 -10.685 1.00 74.41 N ATOM 0 H ARG A 53 2.093 1.536 -5.427 1.00 31.15 H new ATOM 0 HA ARG A 53 1.631 4.272 -6.175 1.00 61.01 H new ATOM 0 HB2 ARG A 53 -0.251 2.050 -5.254 1.00 1.13 H new ATOM 0 HB3 ARG A 53 -0.742 3.548 -6.017 1.00 1.13 H new ATOM 0 HG2 ARG A 53 0.306 2.943 -8.112 1.00 22.24 H new ATOM 0 HG3 ARG A 53 1.167 1.605 -7.379 1.00 22.24 H new ATOM 0 HD2 ARG A 53 -1.173 0.574 -6.896 1.00 61.51 H new ATOM 0 HD3 ARG A 53 -1.810 1.788 -7.988 1.00 61.51 H new ATOM 0 HE ARG A 53 0.438 0.268 -9.117 1.00 14.33 H new ATOM 0 HH11 ARG A 53 -3.100 0.360 -8.724 1.00 64.21 H new ATOM 0 HH12 ARG A 53 -3.380 -0.717 -10.096 1.00 64.21 H new ATOM 0 HH21 ARG A 53 0.044 -1.113 -10.847 1.00 74.41 H new ATOM 0 HH22 ARG A 53 -1.612 -1.545 -11.289 1.00 74.41 H new ATOM 854 N ALA A 54 1.191 3.358 -3.019 1.00 63.32 N ATOM 855 CA ALA A 54 1.116 3.857 -1.630 1.00 30.42 C ATOM 856 C ALA A 54 2.253 4.841 -1.344 1.00 75.10 C ATOM 857 O ALA A 54 2.011 5.964 -0.888 1.00 11.24 O ATOM 858 CB ALA A 54 1.188 2.688 -0.638 1.00 55.14 C ATOM 0 H ALA A 54 1.283 2.344 -3.085 1.00 63.32 H new ATOM 0 HA ALA A 54 0.164 4.374 -1.509 1.00 30.42 H new ATOM 0 HB1 ALA A 54 1.132 3.071 0.381 1.00 55.14 H new ATOM 0 HB2 ALA A 54 0.355 2.008 -0.816 1.00 55.14 H new ATOM 0 HB3 ALA A 54 2.128 2.154 -0.773 1.00 55.14 H new ATOM 864 N LYS A 55 3.483 4.396 -1.680 1.00 3.14 N ATOM 865 CA LYS A 55 4.725 5.158 -1.478 1.00 73.44 C ATOM 866 C LYS A 55 4.678 6.476 -2.257 1.00 12.52 C ATOM 867 O LYS A 55 5.038 7.517 -1.724 1.00 73.31 O ATOM 868 CB LYS A 55 5.947 4.316 -1.938 1.00 2.11 C ATOM 869 CG LYS A 55 7.302 5.020 -1.767 1.00 35.24 C ATOM 870 CD LYS A 55 8.495 4.203 -2.301 1.00 75.35 C ATOM 871 CE LYS A 55 9.816 4.972 -2.135 1.00 42.13 C ATOM 872 NZ LYS A 55 9.772 6.303 -2.808 1.00 51.30 N ATOM 0 H LYS A 55 3.639 3.482 -2.106 1.00 3.14 H new ATOM 0 HA LYS A 55 4.825 5.383 -0.416 1.00 73.44 H new ATOM 0 HB2 LYS A 55 5.962 3.383 -1.375 1.00 2.11 H new ATOM 0 HB3 LYS A 55 5.818 4.053 -2.988 1.00 2.11 H new ATOM 0 HG2 LYS A 55 7.270 5.980 -2.282 1.00 35.24 H new ATOM 0 HG3 LYS A 55 7.461 5.231 -0.710 1.00 35.24 H new ATOM 0 HD2 LYS A 55 8.555 3.253 -1.770 1.00 75.35 H new ATOM 0 HD3 LYS A 55 8.337 3.970 -3.354 1.00 75.35 H new ATOM 0 HE2 LYS A 55 10.026 5.108 -1.074 1.00 42.13 H new ATOM 0 HE3 LYS A 55 10.634 4.382 -2.549 1.00 42.13 H new ATOM 0 HZ1 LYS A 55 10.719 6.732 -2.791 1.00 51.30 H new ATOM 0 HZ2 LYS A 55 9.464 6.183 -3.794 1.00 51.30 H new ATOM 0 HZ3 LYS A 55 9.102 6.923 -2.309 1.00 51.30 H new ATOM 886 N LYS A 56 4.191 6.390 -3.507 1.00 73.33 N ATOM 887 CA LYS A 56 4.045 7.531 -4.434 1.00 72.25 C ATOM 888 C LYS A 56 3.175 8.641 -3.816 1.00 13.30 C ATOM 889 O LYS A 56 3.506 9.831 -3.912 1.00 43.32 O ATOM 890 CB LYS A 56 3.431 7.016 -5.767 1.00 12.41 C ATOM 891 CG LYS A 56 3.181 8.084 -6.857 1.00 35.11 C ATOM 892 CD LYS A 56 2.544 7.484 -8.141 1.00 74.34 C ATOM 893 CE LYS A 56 1.173 6.812 -7.888 1.00 21.22 C ATOM 894 NZ LYS A 56 0.619 6.182 -9.126 1.00 41.13 N ATOM 0 H LYS A 56 3.880 5.507 -3.912 1.00 73.33 H new ATOM 0 HA LYS A 56 5.025 7.966 -4.630 1.00 72.25 H new ATOM 0 HB2 LYS A 56 4.093 6.254 -6.178 1.00 12.41 H new ATOM 0 HB3 LYS A 56 2.483 6.527 -5.542 1.00 12.41 H new ATOM 0 HG2 LYS A 56 2.527 8.859 -6.459 1.00 35.11 H new ATOM 0 HG3 LYS A 56 4.125 8.565 -7.114 1.00 35.11 H new ATOM 0 HD2 LYS A 56 2.422 8.275 -8.881 1.00 74.34 H new ATOM 0 HD3 LYS A 56 3.227 6.750 -8.568 1.00 74.34 H new ATOM 0 HE2 LYS A 56 1.279 6.054 -7.112 1.00 21.22 H new ATOM 0 HE3 LYS A 56 0.469 7.555 -7.514 1.00 21.22 H new ATOM 0 HZ1 LYS A 56 -0.299 5.744 -8.911 1.00 41.13 H new ATOM 0 HZ2 LYS A 56 0.493 6.909 -9.859 1.00 41.13 H new ATOM 0 HZ3 LYS A 56 1.278 5.454 -9.470 1.00 41.13 H new ATOM 908 N VAL A 57 2.082 8.228 -3.153 1.00 53.42 N ATOM 909 CA VAL A 57 1.153 9.154 -2.486 1.00 63.25 C ATOM 910 C VAL A 57 1.815 9.759 -1.217 1.00 24.14 C ATOM 911 O VAL A 57 1.647 10.946 -0.942 1.00 54.24 O ATOM 912 CB VAL A 57 -0.213 8.449 -2.132 1.00 13.25 C ATOM 913 CG1 VAL A 57 -1.212 9.442 -1.514 1.00 21.12 C ATOM 914 CG2 VAL A 57 -0.840 7.778 -3.378 1.00 63.13 C ATOM 0 H VAL A 57 1.819 7.247 -3.065 1.00 53.42 H new ATOM 0 HA VAL A 57 0.927 9.964 -3.179 1.00 63.25 H new ATOM 0 HB VAL A 57 0.008 7.676 -1.396 1.00 13.25 H new ATOM 0 HG11 VAL A 57 -2.143 8.925 -1.282 1.00 21.12 H new ATOM 0 HG12 VAL A 57 -0.791 9.860 -0.600 1.00 21.12 H new ATOM 0 HG13 VAL A 57 -1.411 10.246 -2.222 1.00 21.12 H new ATOM 0 HG21 VAL A 57 -1.780 7.301 -3.100 1.00 63.13 H new ATOM 0 HG22 VAL A 57 -1.028 8.533 -4.142 1.00 63.13 H new ATOM 0 HG23 VAL A 57 -0.154 7.027 -3.771 1.00 63.13 H new ATOM 924 N PHE A 58 2.598 8.933 -0.475 1.00 63.22 N ATOM 925 CA PHE A 58 3.393 9.401 0.697 1.00 21.21 C ATOM 926 C PHE A 58 4.464 10.433 0.274 1.00 64.44 C ATOM 927 O PHE A 58 4.719 11.397 0.999 1.00 54.30 O ATOM 928 CB PHE A 58 4.087 8.218 1.433 1.00 31.51 C ATOM 929 CG PHE A 58 3.161 7.307 2.242 1.00 52.05 C ATOM 930 CD1 PHE A 58 2.379 7.824 3.277 1.00 13.33 C ATOM 931 CD2 PHE A 58 3.106 5.931 2.004 1.00 64.05 C ATOM 932 CE1 PHE A 58 1.573 6.996 4.036 1.00 3.23 C ATOM 933 CE2 PHE A 58 2.307 5.106 2.768 1.00 41.35 C ATOM 934 CZ PHE A 58 1.543 5.638 3.784 1.00 61.44 C ATOM 0 H PHE A 58 2.697 7.936 -0.667 1.00 63.22 H new ATOM 0 HA PHE A 58 2.688 9.874 1.380 1.00 21.21 H new ATOM 0 HB2 PHE A 58 4.610 7.611 0.694 1.00 31.51 H new ATOM 0 HB3 PHE A 58 4.844 8.625 2.104 1.00 31.51 H new ATOM 0 HD1 PHE A 58 2.404 8.883 3.487 1.00 13.33 H new ATOM 0 HD2 PHE A 58 3.699 5.506 1.208 1.00 64.05 H new ATOM 0 HE1 PHE A 58 0.966 7.411 4.827 1.00 3.23 H new ATOM 0 HE2 PHE A 58 2.280 4.045 2.570 1.00 41.35 H new ATOM 0 HZ PHE A 58 0.920 4.992 4.384 1.00 61.44 H new ATOM 944 N ASP A 59 5.067 10.212 -0.912 1.00 25.03 N ATOM 945 CA ASP A 59 6.096 11.106 -1.492 1.00 60.31 C ATOM 946 C ASP A 59 5.479 12.471 -1.851 1.00 35.42 C ATOM 947 O ASP A 59 6.142 13.513 -1.741 1.00 35.11 O ATOM 948 CB ASP A 59 6.761 10.466 -2.755 1.00 5.10 C ATOM 949 CG ASP A 59 7.658 9.244 -2.454 1.00 13.41 C ATOM 950 OD1 ASP A 59 8.525 9.338 -1.560 1.00 0.31 O ATOM 951 OD2 ASP A 59 7.524 8.193 -3.124 1.00 14.24 O ATOM 0 H ASP A 59 4.854 9.405 -1.499 1.00 25.03 H new ATOM 0 HA ASP A 59 6.872 11.252 -0.741 1.00 60.31 H new ATOM 0 HB2 ASP A 59 5.977 10.164 -3.450 1.00 5.10 H new ATOM 0 HB3 ASP A 59 7.359 11.225 -3.260 1.00 5.10 H new ATOM 956 N ALA A 60 4.197 12.443 -2.282 1.00 51.33 N ATOM 957 CA ALA A 60 3.412 13.655 -2.584 1.00 31.33 C ATOM 958 C ALA A 60 3.136 14.463 -1.304 1.00 30.24 C ATOM 959 O ALA A 60 3.229 15.695 -1.301 1.00 71.33 O ATOM 960 CB ALA A 60 2.090 13.272 -3.271 1.00 71.24 C ATOM 0 H ALA A 60 3.680 11.576 -2.429 1.00 51.33 H new ATOM 0 HA ALA A 60 3.993 14.281 -3.261 1.00 31.33 H new ATOM 0 HB1 ALA A 60 1.519 14.174 -3.489 1.00 71.24 H new ATOM 0 HB2 ALA A 60 2.303 12.743 -4.200 1.00 71.24 H new ATOM 0 HB3 ALA A 60 1.511 12.627 -2.611 1.00 71.24 H new ATOM 966 N GLU A 61 2.845 13.737 -0.213 1.00 72.52 N ATOM 967 CA GLU A 61 2.587 14.320 1.117 1.00 73.44 C ATOM 968 C GLU A 61 3.894 14.731 1.810 1.00 33.05 C ATOM 969 O GLU A 61 3.863 15.443 2.821 1.00 40.34 O ATOM 970 CB GLU A 61 1.829 13.283 1.988 1.00 53.21 C ATOM 971 CG GLU A 61 0.496 12.816 1.388 1.00 65.33 C ATOM 972 CD GLU A 61 -0.555 13.937 1.241 1.00 24.51 C ATOM 973 OE1 GLU A 61 -1.326 14.168 2.201 1.00 33.03 O ATOM 974 OE2 GLU A 61 -0.621 14.586 0.172 1.00 14.21 O ATOM 0 H GLU A 61 2.781 12.719 -0.228 1.00 72.52 H new ATOM 0 HA GLU A 61 1.981 15.217 0.992 1.00 73.44 H new ATOM 0 HB2 GLU A 61 2.470 12.415 2.141 1.00 53.21 H new ATOM 0 HB3 GLU A 61 1.641 13.717 2.970 1.00 53.21 H new ATOM 0 HG2 GLU A 61 0.684 12.378 0.408 1.00 65.33 H new ATOM 0 HG3 GLU A 61 0.084 12.026 2.016 1.00 65.33 H new ATOM 981 N HIS A 62 5.030 14.245 1.252 1.00 45.30 N ATOM 982 CA HIS A 62 6.393 14.447 1.781 1.00 42.14 C ATOM 983 C HIS A 62 6.589 13.707 3.118 1.00 32.10 C ATOM 984 O HIS A 62 7.518 14.010 3.881 1.00 75.20 O ATOM 985 CB HIS A 62 6.753 15.962 1.870 1.00 74.14 C ATOM 986 CG HIS A 62 6.631 16.676 0.544 1.00 2.34 C ATOM 987 ND1 HIS A 62 5.839 17.785 0.349 1.00 3.33 N ATOM 988 CD2 HIS A 62 7.208 16.420 -0.656 1.00 11.11 C ATOM 989 CE1 HIS A 62 5.922 18.170 -0.906 1.00 4.23 C ATOM 990 NE2 HIS A 62 6.748 17.362 -1.535 1.00 3.43 N ATOM 0 H HIS A 62 5.018 13.687 0.398 1.00 45.30 H new ATOM 0 HA HIS A 62 7.097 14.006 1.076 1.00 42.14 H new ATOM 0 HB2 HIS A 62 6.099 16.443 2.597 1.00 74.14 H new ATOM 0 HB3 HIS A 62 7.773 16.066 2.240 1.00 74.14 H new ATOM 0 HD2 HIS A 62 7.901 15.622 -0.877 1.00 11.11 H new ATOM 0 HE1 HIS A 62 5.401 19.007 -1.346 1.00 4.23 H new ATOM 0 HE2 HIS A 62 7.004 17.427 -2.520 1.00 3.43 H new ATOM 999 N ASP A 63 5.738 12.684 3.351 1.00 4.13 N ATOM 1000 CA ASP A 63 5.873 11.766 4.482 1.00 52.14 C ATOM 1001 C ASP A 63 6.904 10.696 4.098 1.00 73.52 C ATOM 1002 O ASP A 63 6.572 9.648 3.524 1.00 53.02 O ATOM 1003 CB ASP A 63 4.508 11.126 4.866 1.00 34.42 C ATOM 1004 CG ASP A 63 4.612 10.148 6.058 1.00 51.23 C ATOM 1005 OD1 ASP A 63 5.085 10.565 7.141 1.00 4.41 O ATOM 1006 OD2 ASP A 63 4.228 8.970 5.925 1.00 64.14 O ATOM 0 H ASP A 63 4.938 12.479 2.752 1.00 4.13 H new ATOM 0 HA ASP A 63 6.211 12.312 5.363 1.00 52.14 H new ATOM 0 HB2 ASP A 63 3.799 11.917 5.113 1.00 34.42 H new ATOM 0 HB3 ASP A 63 4.106 10.596 4.003 1.00 34.42 H new ATOM 1011 N THR A 64 8.173 11.035 4.351 1.00 33.21 N ATOM 1012 CA THR A 64 9.325 10.179 4.044 1.00 13.35 C ATOM 1013 C THR A 64 9.311 8.881 4.870 1.00 74.24 C ATOM 1014 O THR A 64 9.877 7.875 4.451 1.00 40.41 O ATOM 1015 CB THR A 64 10.661 10.960 4.269 1.00 72.12 C ATOM 1016 OG1 THR A 64 11.795 10.121 3.986 1.00 62.31 O ATOM 1017 CG2 THR A 64 10.782 11.530 5.697 1.00 61.15 C ATOM 0 H THR A 64 8.432 11.923 4.780 1.00 33.21 H new ATOM 0 HA THR A 64 9.254 9.897 2.994 1.00 13.35 H new ATOM 0 HB THR A 64 10.646 11.802 3.577 1.00 72.12 H new ATOM 0 HG1 THR A 64 12.621 10.628 4.131 1.00 62.31 H new ATOM 0 HG21 THR A 64 11.728 12.062 5.797 1.00 61.15 H new ATOM 0 HG22 THR A 64 9.957 12.217 5.886 1.00 61.15 H new ATOM 0 HG23 THR A 64 10.746 10.714 6.419 1.00 61.15 H new ATOM 1025 N ASP A 65 8.627 8.921 6.033 1.00 65.22 N ATOM 1026 CA ASP A 65 8.484 7.768 6.935 1.00 13.42 C ATOM 1027 C ASP A 65 7.692 6.645 6.254 1.00 45.33 C ATOM 1028 O ASP A 65 8.172 5.512 6.155 1.00 60.41 O ATOM 1029 CB ASP A 65 7.777 8.196 8.248 1.00 2.24 C ATOM 1030 CG ASP A 65 7.660 7.040 9.263 1.00 21.32 C ATOM 1031 OD1 ASP A 65 8.656 6.751 9.952 1.00 24.31 O ATOM 1032 OD2 ASP A 65 6.588 6.407 9.370 1.00 62.15 O ATOM 0 H ASP A 65 8.157 9.761 6.371 1.00 65.22 H new ATOM 0 HA ASP A 65 9.480 7.395 7.175 1.00 13.42 H new ATOM 0 HB2 ASP A 65 8.329 9.019 8.702 1.00 2.24 H new ATOM 0 HB3 ASP A 65 6.781 8.571 8.014 1.00 2.24 H new ATOM 1037 N GLY A 66 6.479 6.995 5.781 1.00 52.04 N ATOM 1038 CA GLY A 66 5.593 6.055 5.097 1.00 73.00 C ATOM 1039 C GLY A 66 6.118 5.642 3.736 1.00 53.14 C ATOM 1040 O GLY A 66 5.839 4.528 3.279 1.00 44.42 O ATOM 0 H GLY A 66 6.095 7.936 5.866 1.00 52.04 H new ATOM 0 HA2 GLY A 66 5.463 5.168 5.717 1.00 73.00 H new ATOM 0 HA3 GLY A 66 4.609 6.509 4.980 1.00 73.00 H new ATOM 1044 N ALA A 67 6.862 6.552 3.081 1.00 21.42 N ATOM 1045 CA ALA A 67 7.541 6.268 1.806 1.00 21.05 C ATOM 1046 C ALA A 67 8.589 5.148 1.986 1.00 64.41 C ATOM 1047 O ALA A 67 8.628 4.190 1.210 1.00 24.11 O ATOM 1048 CB ALA A 67 8.186 7.545 1.256 1.00 33.02 C ATOM 0 H ALA A 67 7.008 7.503 3.421 1.00 21.42 H new ATOM 0 HA ALA A 67 6.802 5.920 1.084 1.00 21.05 H new ATOM 0 HB1 ALA A 67 8.685 7.323 0.313 1.00 33.02 H new ATOM 0 HB2 ALA A 67 7.417 8.299 1.091 1.00 33.02 H new ATOM 0 HB3 ALA A 67 8.915 7.922 1.973 1.00 33.02 H new ATOM 1054 N ARG A 68 9.403 5.281 3.051 1.00 62.21 N ATOM 1055 CA ARG A 68 10.430 4.285 3.439 1.00 52.04 C ATOM 1056 C ARG A 68 9.778 2.997 3.983 1.00 73.02 C ATOM 1057 O ARG A 68 10.350 1.917 3.857 1.00 42.12 O ATOM 1058 CB ARG A 68 11.390 4.882 4.506 1.00 23.22 C ATOM 1059 CG ARG A 68 12.350 5.978 3.984 1.00 14.01 C ATOM 1060 CD ARG A 68 13.138 6.670 5.120 1.00 75.02 C ATOM 1061 NE ARG A 68 13.946 5.720 5.908 1.00 23.13 N ATOM 1062 CZ ARG A 68 14.835 6.055 6.863 1.00 51.42 C ATOM 1063 NH1 ARG A 68 15.060 7.331 7.177 1.00 64.02 N ATOM 1064 NH2 ARG A 68 15.505 5.100 7.491 1.00 21.21 N ATOM 0 H ARG A 68 9.369 6.088 3.674 1.00 62.21 H new ATOM 0 HA ARG A 68 11.002 4.031 2.546 1.00 52.04 H new ATOM 0 HB2 ARG A 68 10.793 5.300 5.317 1.00 23.22 H new ATOM 0 HB3 ARG A 68 11.984 4.073 4.932 1.00 23.22 H new ATOM 0 HG2 ARG A 68 13.052 5.534 3.278 1.00 14.01 H new ATOM 0 HG3 ARG A 68 11.777 6.726 3.436 1.00 14.01 H new ATOM 0 HD2 ARG A 68 13.792 7.431 4.693 1.00 75.02 H new ATOM 0 HD3 ARG A 68 12.440 7.184 5.781 1.00 75.02 H new ATOM 0 HE ARG A 68 13.821 4.727 5.713 1.00 23.13 H new ATOM 0 HH11 ARG A 68 14.555 8.072 6.691 1.00 64.02 H new ATOM 0 HH12 ARG A 68 15.737 7.566 7.903 1.00 64.02 H new ATOM 0 HH21 ARG A 68 15.345 4.122 7.250 1.00 21.21 H new ATOM 0 HH22 ARG A 68 16.180 5.343 8.216 1.00 21.21 H new ATOM 1078 N ARG A 69 8.595 3.142 4.611 1.00 24.03 N ATOM 1079 CA ARG A 69 7.835 2.022 5.214 1.00 11.22 C ATOM 1080 C ARG A 69 7.266 1.106 4.113 1.00 55.40 C ATOM 1081 O ARG A 69 7.322 -0.129 4.217 1.00 45.11 O ATOM 1082 CB ARG A 69 6.692 2.591 6.100 1.00 41.04 C ATOM 1083 CG ARG A 69 5.912 1.547 6.926 1.00 24.42 C ATOM 1084 CD ARG A 69 4.746 2.170 7.722 1.00 62.31 C ATOM 1085 NE ARG A 69 5.198 3.183 8.702 1.00 13.40 N ATOM 1086 CZ ARG A 69 4.989 3.128 10.031 1.00 11.35 C ATOM 1087 NH1 ARG A 69 4.333 2.106 10.578 1.00 62.22 N ATOM 1088 NH2 ARG A 69 5.441 4.101 10.808 1.00 53.43 N ATOM 0 H ARG A 69 8.134 4.046 4.717 1.00 24.03 H new ATOM 0 HA ARG A 69 8.503 1.426 5.836 1.00 11.22 H new ATOM 0 HB2 ARG A 69 7.117 3.326 6.783 1.00 41.04 H new ATOM 0 HB3 ARG A 69 5.988 3.121 5.459 1.00 41.04 H new ATOM 0 HG2 ARG A 69 5.522 0.779 6.258 1.00 24.42 H new ATOM 0 HG3 ARG A 69 6.595 1.052 7.617 1.00 24.42 H new ATOM 0 HD2 ARG A 69 4.043 2.631 7.028 1.00 62.31 H new ATOM 0 HD3 ARG A 69 4.206 1.381 8.245 1.00 62.31 H new ATOM 0 HE ARG A 69 5.709 3.988 8.341 1.00 13.40 H new ATOM 0 HH11 ARG A 69 3.981 1.351 9.988 1.00 62.22 H new ATOM 0 HH12 ARG A 69 4.182 2.078 11.586 1.00 62.22 H new ATOM 0 HH21 ARG A 69 5.945 4.888 10.399 1.00 53.43 H new ATOM 0 HH22 ARG A 69 5.285 4.063 11.815 1.00 53.43 H new ATOM 1102 N ALA A 70 6.734 1.744 3.054 1.00 53.54 N ATOM 1103 CA ALA A 70 6.225 1.054 1.863 1.00 33.44 C ATOM 1104 C ALA A 70 7.391 0.467 1.056 1.00 20.31 C ATOM 1105 O ALA A 70 7.261 -0.611 0.475 1.00 54.52 O ATOM 1106 CB ALA A 70 5.381 2.012 1.012 1.00 44.31 C ATOM 0 H ALA A 70 6.647 2.759 3.004 1.00 53.54 H new ATOM 0 HA ALA A 70 5.582 0.231 2.174 1.00 33.44 H new ATOM 0 HB1 ALA A 70 5.010 1.486 0.132 1.00 44.31 H new ATOM 0 HB2 ALA A 70 4.538 2.375 1.600 1.00 44.31 H new ATOM 0 HB3 ALA A 70 5.994 2.857 0.698 1.00 44.31 H new ATOM 1112 N ALA A 71 8.538 1.187 1.063 1.00 65.25 N ATOM 1113 CA ALA A 71 9.783 0.747 0.406 1.00 72.55 C ATOM 1114 C ALA A 71 10.446 -0.418 1.161 1.00 4.42 C ATOM 1115 O ALA A 71 11.155 -1.227 0.558 1.00 74.40 O ATOM 1116 CB ALA A 71 10.754 1.924 0.263 1.00 62.13 C ATOM 0 H ALA A 71 8.622 2.091 1.527 1.00 65.25 H new ATOM 0 HA ALA A 71 9.523 0.383 -0.588 1.00 72.55 H new ATOM 0 HB1 ALA A 71 11.668 1.584 -0.224 1.00 62.13 H new ATOM 0 HB2 ALA A 71 10.292 2.706 -0.339 1.00 62.13 H new ATOM 0 HB3 ALA A 71 10.994 2.320 1.250 1.00 62.13 H new ATOM 1122 N LYS A 72 10.211 -0.497 2.480 1.00 32.44 N ATOM 1123 CA LYS A 72 10.753 -1.571 3.331 1.00 25.11 C ATOM 1124 C LYS A 72 9.991 -2.877 3.058 1.00 4.45 C ATOM 1125 O LYS A 72 10.589 -3.957 2.962 1.00 0.40 O ATOM 1126 CB LYS A 72 10.651 -1.176 4.836 1.00 15.14 C ATOM 1127 CG LYS A 72 11.365 -2.116 5.854 1.00 45.13 C ATOM 1128 CD LYS A 72 12.928 -2.055 5.806 1.00 42.53 C ATOM 1129 CE LYS A 72 13.563 -2.956 4.728 1.00 25.22 C ATOM 1130 NZ LYS A 72 15.046 -2.814 4.680 1.00 41.14 N ATOM 0 H LYS A 72 9.641 0.180 2.987 1.00 32.44 H new ATOM 0 HA LYS A 72 11.806 -1.721 3.093 1.00 25.11 H new ATOM 0 HB2 LYS A 72 11.061 -0.173 4.953 1.00 15.14 H new ATOM 0 HB3 LYS A 72 9.596 -1.123 5.104 1.00 15.14 H new ATOM 0 HG2 LYS A 72 11.035 -1.859 6.860 1.00 45.13 H new ATOM 0 HG3 LYS A 72 11.048 -3.142 5.667 1.00 45.13 H new ATOM 0 HD2 LYS A 72 13.235 -1.024 5.629 1.00 42.53 H new ATOM 0 HD3 LYS A 72 13.322 -2.342 6.781 1.00 42.53 H new ATOM 0 HE2 LYS A 72 13.305 -3.996 4.928 1.00 25.22 H new ATOM 0 HE3 LYS A 72 13.144 -2.705 3.754 1.00 25.22 H new ATOM 0 HZ1 LYS A 72 15.431 -3.437 3.942 1.00 41.14 H new ATOM 0 HZ2 LYS A 72 15.293 -1.827 4.464 1.00 41.14 H new ATOM 0 HZ3 LYS A 72 15.450 -3.078 5.601 1.00 41.14 H new ATOM 1144 N SER A 73 8.662 -2.751 2.930 1.00 21.11 N ATOM 1145 CA SER A 73 7.772 -3.847 2.526 1.00 65.43 C ATOM 1146 C SER A 73 7.998 -4.229 1.041 1.00 72.30 C ATOM 1147 O SER A 73 7.778 -5.380 0.650 1.00 71.15 O ATOM 1148 CB SER A 73 6.315 -3.434 2.796 1.00 71.12 C ATOM 1149 OG SER A 73 6.142 -3.079 4.160 1.00 60.10 O ATOM 0 H SER A 73 8.170 -1.875 3.106 1.00 21.11 H new ATOM 0 HA SER A 73 7.998 -4.737 3.114 1.00 65.43 H new ATOM 0 HB2 SER A 73 6.046 -2.592 2.158 1.00 71.12 H new ATOM 0 HB3 SER A 73 5.645 -4.255 2.540 1.00 71.12 H new ATOM 0 HG SER A 73 5.558 -3.733 4.597 1.00 60.10 H new ATOM 1155 N LEU A 74 8.426 -3.241 0.223 1.00 43.53 N ATOM 1156 CA LEU A 74 8.887 -3.478 -1.162 1.00 21.13 C ATOM 1157 C LEU A 74 10.150 -4.336 -1.172 1.00 73.11 C ATOM 1158 O LEU A 74 10.281 -5.204 -2.019 1.00 72.04 O ATOM 1159 CB LEU A 74 9.154 -2.139 -1.916 1.00 64.51 C ATOM 1160 CG LEU A 74 7.917 -1.505 -2.595 1.00 50.41 C ATOM 1161 CD1 LEU A 74 8.194 -0.083 -3.103 1.00 40.12 C ATOM 1162 CD2 LEU A 74 7.405 -2.416 -3.727 1.00 12.21 C ATOM 0 H LEU A 74 8.461 -2.261 0.504 1.00 43.53 H new ATOM 0 HA LEU A 74 8.089 -4.009 -1.681 1.00 21.13 H new ATOM 0 HB2 LEU A 74 9.569 -1.420 -1.210 1.00 64.51 H new ATOM 0 HB3 LEU A 74 9.915 -2.315 -2.676 1.00 64.51 H new ATOM 0 HG LEU A 74 7.136 -1.415 -1.840 1.00 50.41 H new ATOM 0 HD11 LEU A 74 7.295 0.318 -3.571 1.00 40.12 H new ATOM 0 HD12 LEU A 74 8.481 0.553 -2.266 1.00 40.12 H new ATOM 0 HD13 LEU A 74 9.003 -0.109 -3.833 1.00 40.12 H new ATOM 0 HD21 LEU A 74 6.534 -1.958 -4.197 1.00 12.21 H new ATOM 0 HD22 LEU A 74 8.191 -2.549 -4.471 1.00 12.21 H new ATOM 0 HD23 LEU A 74 7.127 -3.386 -3.316 1.00 12.21 H new ATOM 1174 N SER A 75 11.076 -4.060 -0.237 1.00 14.25 N ATOM 1175 CA SER A 75 12.324 -4.826 -0.095 1.00 0.11 C ATOM 1176 C SER A 75 12.007 -6.288 0.283 1.00 55.25 C ATOM 1177 O SER A 75 12.600 -7.216 -0.264 1.00 74.14 O ATOM 1178 CB SER A 75 13.241 -4.153 0.952 1.00 33.50 C ATOM 1179 OG SER A 75 14.484 -4.824 1.071 1.00 21.45 O ATOM 0 H SER A 75 10.980 -3.302 0.439 1.00 14.25 H new ATOM 0 HA SER A 75 12.855 -4.836 -1.047 1.00 0.11 H new ATOM 0 HB2 SER A 75 13.414 -3.114 0.670 1.00 33.50 H new ATOM 0 HB3 SER A 75 12.740 -4.141 1.920 1.00 33.50 H new ATOM 0 HG SER A 75 15.038 -4.370 1.740 1.00 21.45 H new ATOM 1185 N GLU A 76 11.028 -6.453 1.197 1.00 41.51 N ATOM 1186 CA GLU A 76 10.474 -7.749 1.616 1.00 0.31 C ATOM 1187 C GLU A 76 9.911 -8.532 0.399 1.00 51.35 C ATOM 1188 O GLU A 76 10.094 -9.749 0.289 1.00 45.04 O ATOM 1189 CB GLU A 76 9.365 -7.469 2.688 1.00 32.24 C ATOM 1190 CG GLU A 76 9.355 -8.408 3.901 1.00 42.03 C ATOM 1191 CD GLU A 76 8.901 -9.848 3.594 1.00 71.23 C ATOM 1192 OE1 GLU A 76 7.679 -10.093 3.527 1.00 14.11 O ATOM 1193 OE2 GLU A 76 9.756 -10.737 3.436 1.00 33.32 O ATOM 0 H GLU A 76 10.592 -5.664 1.674 1.00 41.51 H new ATOM 0 HA GLU A 76 11.254 -8.375 2.049 1.00 0.31 H new ATOM 0 HB2 GLU A 76 9.482 -6.446 3.046 1.00 32.24 H new ATOM 0 HB3 GLU A 76 8.392 -7.527 2.200 1.00 32.24 H new ATOM 0 HG2 GLU A 76 10.358 -8.440 4.327 1.00 42.03 H new ATOM 0 HG3 GLU A 76 8.698 -7.989 4.663 1.00 42.03 H new ATOM 1200 N ALA A 77 9.265 -7.790 -0.521 1.00 54.00 N ATOM 1201 CA ALA A 77 8.681 -8.341 -1.752 1.00 45.11 C ATOM 1202 C ALA A 77 9.773 -8.698 -2.787 1.00 3.44 C ATOM 1203 O ALA A 77 9.737 -9.774 -3.373 1.00 32.42 O ATOM 1204 CB ALA A 77 7.673 -7.339 -2.342 1.00 74.24 C ATOM 0 H ALA A 77 9.134 -6.783 -0.427 1.00 54.00 H new ATOM 0 HA ALA A 77 8.160 -9.265 -1.502 1.00 45.11 H new ATOM 0 HB1 ALA A 77 7.242 -7.751 -3.255 1.00 74.24 H new ATOM 0 HB2 ALA A 77 6.880 -7.152 -1.618 1.00 74.24 H new ATOM 0 HB3 ALA A 77 8.182 -6.403 -2.572 1.00 74.24 H new ATOM 1210 N TYR A 78 10.763 -7.795 -2.972 1.00 0.43 N ATOM 1211 CA TYR A 78 11.812 -7.929 -4.015 1.00 55.13 C ATOM 1212 C TYR A 78 12.728 -9.130 -3.753 1.00 2.41 C ATOM 1213 O TYR A 78 13.236 -9.740 -4.699 1.00 75.31 O ATOM 1214 CB TYR A 78 12.646 -6.624 -4.148 1.00 14.40 C ATOM 1215 CG TYR A 78 11.869 -5.419 -4.705 1.00 45.44 C ATOM 1216 CD1 TYR A 78 10.827 -5.586 -5.622 1.00 70.10 C ATOM 1217 CD2 TYR A 78 12.172 -4.116 -4.302 1.00 60.45 C ATOM 1218 CE1 TYR A 78 10.124 -4.508 -6.107 1.00 44.15 C ATOM 1219 CE2 TYR A 78 11.464 -3.035 -4.781 1.00 25.12 C ATOM 1220 CZ TYR A 78 10.443 -3.236 -5.684 1.00 2.12 C ATOM 1221 OH TYR A 78 9.719 -2.158 -6.148 1.00 10.12 O ATOM 0 H TYR A 78 10.859 -6.953 -2.404 1.00 0.43 H new ATOM 0 HA TYR A 78 11.299 -8.105 -4.960 1.00 55.13 H new ATOM 0 HB2 TYR A 78 13.043 -6.361 -3.168 1.00 14.40 H new ATOM 0 HB3 TYR A 78 13.500 -6.819 -4.796 1.00 14.40 H new ATOM 0 HD1 TYR A 78 10.569 -6.580 -5.956 1.00 70.10 H new ATOM 0 HD2 TYR A 78 12.977 -3.953 -3.601 1.00 60.45 H new ATOM 0 HE1 TYR A 78 9.324 -4.658 -6.817 1.00 44.15 H new ATOM 0 HE2 TYR A 78 11.708 -2.036 -4.450 1.00 25.12 H new ATOM 0 HH TYR A 78 9.707 -1.454 -5.466 1.00 10.12 H new ATOM 1231 N GLN A 79 12.912 -9.465 -2.464 1.00 4.24 N ATOM 1232 CA GLN A 79 13.624 -10.686 -2.044 1.00 2.22 C ATOM 1233 C GLN A 79 12.924 -11.939 -2.602 1.00 63.11 C ATOM 1234 O GLN A 79 13.582 -12.878 -3.022 1.00 70.41 O ATOM 1235 CB GLN A 79 13.714 -10.748 -0.494 1.00 31.51 C ATOM 1236 CG GLN A 79 14.581 -9.639 0.128 1.00 61.34 C ATOM 1237 CD GLN A 79 14.537 -9.627 1.655 1.00 65.43 C ATOM 1238 OE1 GLN A 79 13.586 -8.899 2.217 1.00 34.44 O flip ATOM 1239 NE2 GLN A 79 15.341 -10.276 2.327 1.00 72.51 N flip ATOM 0 H GLN A 79 12.573 -8.899 -1.686 1.00 4.24 H new ATOM 0 HA GLN A 79 14.636 -10.657 -2.447 1.00 2.22 H new ATOM 0 HB2 GLN A 79 12.708 -10.684 -0.079 1.00 31.51 H new ATOM 0 HB3 GLN A 79 14.118 -11.717 -0.202 1.00 31.51 H new ATOM 0 HG2 GLN A 79 15.613 -9.767 -0.198 1.00 61.34 H new ATOM 0 HG3 GLN A 79 14.246 -8.672 -0.246 1.00 61.34 H new ATOM 0 HE21 GLN A 79 16.063 -10.828 1.865 1.00 72.51 H new ATOM 0 HE22 GLN A 79 15.284 -10.261 3.345 1.00 72.51 H new ATOM 1248 N LYS A 80 11.578 -11.903 -2.625 1.00 10.22 N ATOM 1249 CA LYS A 80 10.726 -12.996 -3.148 1.00 62.04 C ATOM 1250 C LYS A 80 10.559 -12.929 -4.691 1.00 12.42 C ATOM 1251 O LYS A 80 9.999 -13.844 -5.297 1.00 10.31 O ATOM 1252 CB LYS A 80 9.342 -12.936 -2.458 1.00 72.11 C ATOM 1253 CG LYS A 80 9.396 -13.043 -0.919 1.00 3.02 C ATOM 1254 CD LYS A 80 8.028 -12.747 -0.261 1.00 30.22 C ATOM 1255 CE LYS A 80 8.084 -12.804 1.272 1.00 31.21 C ATOM 1256 NZ LYS A 80 6.799 -12.384 1.893 1.00 73.44 N ATOM 0 H LYS A 80 11.043 -11.107 -2.278 1.00 10.22 H new ATOM 0 HA LYS A 80 11.218 -13.942 -2.924 1.00 62.04 H new ATOM 0 HB2 LYS A 80 8.854 -12.000 -2.729 1.00 72.11 H new ATOM 0 HB3 LYS A 80 8.720 -13.743 -2.845 1.00 72.11 H new ATOM 0 HG2 LYS A 80 9.723 -14.044 -0.638 1.00 3.02 H new ATOM 0 HG3 LYS A 80 10.140 -12.345 -0.535 1.00 3.02 H new ATOM 0 HD2 LYS A 80 7.686 -11.760 -0.572 1.00 30.22 H new ATOM 0 HD3 LYS A 80 7.293 -13.467 -0.621 1.00 30.22 H new ATOM 0 HE2 LYS A 80 8.325 -13.819 1.588 1.00 31.21 H new ATOM 0 HE3 LYS A 80 8.887 -12.160 1.630 1.00 31.21 H new ATOM 0 HZ1 LYS A 80 6.992 -11.863 2.772 1.00 73.44 H new ATOM 0 HZ2 LYS A 80 6.279 -11.770 1.234 1.00 73.44 H new ATOM 0 HZ3 LYS A 80 6.226 -13.225 2.108 1.00 73.44 H new ATOM 1270 N VAL A 81 10.997 -11.826 -5.314 1.00 35.42 N ATOM 1271 CA VAL A 81 11.025 -11.683 -6.795 1.00 12.04 C ATOM 1272 C VAL A 81 12.346 -12.267 -7.339 1.00 22.33 C ATOM 1273 O VAL A 81 12.405 -12.793 -8.460 1.00 62.31 O ATOM 1274 CB VAL A 81 10.858 -10.172 -7.226 1.00 24.32 C ATOM 1275 CG1 VAL A 81 10.797 -9.982 -8.761 1.00 1.13 C ATOM 1276 CG2 VAL A 81 9.606 -9.573 -6.575 1.00 42.21 C ATOM 0 H VAL A 81 11.343 -11.005 -4.817 1.00 35.42 H new ATOM 0 HA VAL A 81 10.186 -12.235 -7.219 1.00 12.04 H new ATOM 0 HB VAL A 81 11.747 -9.647 -6.877 1.00 24.32 H new ATOM 0 HG11 VAL A 81 10.682 -8.923 -8.992 1.00 1.13 H new ATOM 0 HG12 VAL A 81 11.718 -10.354 -9.210 1.00 1.13 H new ATOM 0 HG13 VAL A 81 9.948 -10.535 -9.163 1.00 1.13 H new ATOM 0 HG21 VAL A 81 9.501 -8.532 -6.879 1.00 42.21 H new ATOM 0 HG22 VAL A 81 8.727 -10.134 -6.892 1.00 42.21 H new ATOM 0 HG23 VAL A 81 9.699 -9.627 -5.490 1.00 42.21 H new