USER MOD reduce.3.24.130724 H: found=0, std=0, add=525, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 527 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 8 THR OG1 : rot -91:sc= 1.23 USER MOD Set 1.2: A 10 SER OG : rot 15:sc= 0.378 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0878 USER MOD Single : A 7 LYS NZ :NH3+ -148:sc= 1.09 (180deg=0.43) USER MOD Single : A 12 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.1!) USER MOD Single : A 13 THR OG1 : rot 161:sc= 1.22 USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= -0.0217 (180deg=-0.152) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= -0.014 (180deg=-0.14) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0423) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 98:sc= 1.27 USER MOD Single : A 44 GLN :FLIP amide:sc= -0.0791 F(o=-0.87,f=-0.079) USER MOD Single : A 48 GLN : amide:sc= -3.54! C(o=-3.5!,f=-4.3!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= 0.296 F(o=-0.23,f=0.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -32:sc= -0.536! USER MOD Single : A 83 ASN : amide:sc= -0.165 K(o=-0.16,f=-8.9!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N TRP A 4 5.805 -5.733 -4.638 1.00 0.81 N ATOM 29 CA TRP A 4 7.040 -5.548 -3.895 1.00 0.60 C ATOM 30 C TRP A 4 7.493 -6.848 -3.257 1.00 0.62 C ATOM 31 O TRP A 4 6.782 -7.854 -3.291 1.00 0.74 O ATOM 32 CB TRP A 4 6.864 -4.485 -2.817 1.00 0.45 C ATOM 33 CG TRP A 4 6.884 -3.090 -3.350 1.00 0.38 C ATOM 34 CD1 TRP A 4 5.820 -2.256 -3.504 1.00 0.42 C ATOM 35 CD2 TRP A 4 8.032 -2.367 -3.808 1.00 0.36 C ATOM 36 NE1 TRP A 4 6.233 -1.051 -4.012 1.00 0.40 N ATOM 37 CE2 TRP A 4 7.588 -1.096 -4.211 1.00 0.37 C ATOM 38 CE3 TRP A 4 9.391 -2.670 -3.911 1.00 0.43 C ATOM 39 CZ2 TRP A 4 8.455 -0.128 -4.708 1.00 0.45 C ATOM 40 CZ3 TRP A 4 10.251 -1.708 -4.409 1.00 0.52 C ATOM 41 CH2 TRP A 4 9.781 -0.451 -4.800 1.00 0.52 C ATOM 0 HA TRP A 4 7.803 -5.220 -4.601 1.00 0.60 H new ATOM 0 HB2 TRP A 4 5.919 -4.655 -2.300 1.00 0.45 H new ATOM 0 HB3 TRP A 4 7.656 -4.594 -2.077 1.00 0.45 H new ATOM 0 HD1 TRP A 4 4.798 -2.507 -3.261 1.00 0.42 H new ATOM 0 HE1 TRP A 4 5.630 -0.252 -4.209 1.00 0.40 H new ATOM 0 HE3 TRP A 4 9.764 -3.637 -3.608 1.00 0.43 H new ATOM 0 HZ2 TRP A 4 8.094 0.844 -5.010 1.00 0.45 H new ATOM 0 HZ3 TRP A 4 11.304 -1.932 -4.497 1.00 0.52 H new ATOM 0 HH2 TRP A 4 10.479 0.280 -5.182 1.00 0.52 H new ATOM 52 N GLU A 5 8.683 -6.821 -2.682 1.00 0.66 N ATOM 53 CA GLU A 5 9.235 -7.989 -2.032 1.00 0.73 C ATOM 54 C GLU A 5 8.737 -8.084 -0.596 1.00 0.67 C ATOM 55 O GLU A 5 9.137 -7.300 0.266 1.00 0.78 O ATOM 56 CB GLU A 5 10.762 -7.936 -2.069 1.00 0.96 C ATOM 57 CG GLU A 5 11.326 -7.938 -3.480 1.00 1.49 C ATOM 58 CD GLU A 5 10.811 -9.098 -4.307 1.00 2.14 C ATOM 59 OE1 GLU A 5 11.262 -10.241 -4.089 1.00 2.65 O ATOM 60 OE2 GLU A 5 9.966 -8.872 -5.196 1.00 2.73 O ATOM 0 H GLU A 5 9.285 -5.998 -2.654 1.00 0.66 H new ATOM 0 HA GLU A 5 8.904 -8.879 -2.567 1.00 0.73 H new ATOM 0 HB2 GLU A 5 11.101 -7.039 -1.550 1.00 0.96 H new ATOM 0 HB3 GLU A 5 11.162 -8.790 -1.523 1.00 0.96 H new ATOM 0 HG2 GLU A 5 11.067 -7.001 -3.973 1.00 1.49 H new ATOM 0 HG3 GLU A 5 12.414 -7.984 -3.433 1.00 1.49 H new ATOM 67 N SER A 6 7.879 -9.063 -0.345 1.00 0.74 N ATOM 68 CA SER A 6 7.296 -9.272 0.974 1.00 0.87 C ATOM 69 C SER A 6 8.269 -10.016 1.893 1.00 0.88 C ATOM 70 O SER A 6 7.854 -10.705 2.827 1.00 0.90 O ATOM 71 CB SER A 6 5.981 -10.043 0.849 1.00 1.16 C ATOM 72 OG SER A 6 5.063 -9.351 0.016 1.00 1.75 O ATOM 0 H SER A 6 7.568 -9.734 -1.048 1.00 0.74 H new ATOM 0 HA SER A 6 7.094 -8.298 1.419 1.00 0.87 H new ATOM 0 HB2 SER A 6 6.174 -11.034 0.439 1.00 1.16 H new ATOM 0 HB3 SER A 6 5.544 -10.187 1.837 1.00 1.16 H new ATOM 0 HG SER A 6 4.231 -9.864 -0.050 1.00 1.75 H new ATOM 78 N LYS A 7 9.565 -9.849 1.622 1.00 0.95 N ATOM 79 CA LYS A 7 10.635 -10.523 2.361 1.00 1.09 C ATOM 80 C LYS A 7 10.528 -10.292 3.865 1.00 1.03 C ATOM 81 O LYS A 7 11.044 -11.075 4.659 1.00 1.09 O ATOM 82 CB LYS A 7 12.006 -10.041 1.852 1.00 1.37 C ATOM 83 CG LYS A 7 12.210 -8.530 1.937 1.00 1.65 C ATOM 84 CD LYS A 7 12.665 -8.076 3.321 1.00 2.11 C ATOM 85 CE LYS A 7 12.603 -6.563 3.444 1.00 2.79 C ATOM 86 NZ LYS A 7 12.881 -6.086 4.826 1.00 3.24 N ATOM 0 H LYS A 7 9.904 -9.238 0.879 1.00 0.95 H new ATOM 0 HA LYS A 7 10.531 -11.594 2.186 1.00 1.09 H new ATOM 0 HB2 LYS A 7 12.789 -10.535 2.428 1.00 1.37 H new ATOM 0 HB3 LYS A 7 12.127 -10.355 0.815 1.00 1.37 H new ATOM 0 HG2 LYS A 7 12.950 -8.225 1.197 1.00 1.65 H new ATOM 0 HG3 LYS A 7 11.278 -8.026 1.682 1.00 1.65 H new ATOM 0 HD2 LYS A 7 12.034 -8.533 4.083 1.00 2.11 H new ATOM 0 HD3 LYS A 7 13.684 -8.418 3.503 1.00 2.11 H new ATOM 0 HE2 LYS A 7 13.324 -6.117 2.759 1.00 2.79 H new ATOM 0 HE3 LYS A 7 11.616 -6.218 3.137 1.00 2.79 H new ATOM 0 HZ1 LYS A 7 12.337 -5.219 5.010 1.00 3.24 H new ATOM 0 HZ2 LYS A 7 12.604 -6.820 5.509 1.00 3.24 H new ATOM 0 HZ3 LYS A 7 13.897 -5.886 4.926 1.00 3.24 H new ATOM 100 N THR A 8 9.853 -9.217 4.247 1.00 1.01 N ATOM 101 CA THR A 8 9.734 -8.855 5.645 1.00 1.08 C ATOM 102 C THR A 8 8.770 -9.794 6.382 1.00 0.93 C ATOM 103 O THR A 8 8.731 -9.819 7.612 1.00 1.03 O ATOM 104 CB THR A 8 9.299 -7.374 5.802 1.00 1.25 C ATOM 105 OG1 THR A 8 9.146 -7.037 7.187 1.00 2.05 O ATOM 106 CG2 THR A 8 8.005 -7.085 5.053 1.00 1.66 C ATOM 0 H THR A 8 9.380 -8.582 3.604 1.00 1.01 H new ATOM 0 HA THR A 8 10.718 -8.965 6.101 1.00 1.08 H new ATOM 0 HB THR A 8 10.086 -6.757 5.368 1.00 1.25 H new ATOM 0 HG1 THR A 8 8.221 -7.204 7.464 1.00 2.05 H new ATOM 0 HG21 THR A 8 7.733 -6.038 5.187 1.00 1.66 H new ATOM 0 HG22 THR A 8 8.145 -7.291 3.992 1.00 1.66 H new ATOM 0 HG23 THR A 8 7.209 -7.719 5.443 1.00 1.66 H new ATOM 114 N GLY A 9 8.008 -10.583 5.617 1.00 0.79 N ATOM 115 CA GLY A 9 7.109 -11.559 6.213 1.00 0.79 C ATOM 116 C GLY A 9 5.921 -10.912 6.891 1.00 0.69 C ATOM 117 O GLY A 9 5.246 -11.533 7.708 1.00 0.88 O ATOM 0 H GLY A 9 8.000 -10.561 4.597 1.00 0.79 H new ATOM 0 HA2 GLY A 9 6.755 -12.242 5.441 1.00 0.79 H new ATOM 0 HA3 GLY A 9 7.658 -12.157 6.941 1.00 0.79 H new ATOM 121 N SER A 10 5.675 -9.660 6.553 1.00 0.61 N ATOM 122 CA SER A 10 4.668 -8.864 7.232 1.00 0.73 C ATOM 123 C SER A 10 3.388 -8.743 6.409 1.00 0.64 C ATOM 124 O SER A 10 2.371 -8.257 6.905 1.00 0.73 O ATOM 125 CB SER A 10 5.236 -7.472 7.501 1.00 0.96 C ATOM 126 OG SER A 10 6.570 -7.549 7.980 1.00 1.72 O ATOM 0 H SER A 10 6.164 -9.168 5.805 1.00 0.61 H new ATOM 0 HA SER A 10 4.413 -9.362 8.167 1.00 0.73 H new ATOM 0 HB2 SER A 10 5.208 -6.881 6.585 1.00 0.96 H new ATOM 0 HB3 SER A 10 4.613 -6.956 8.232 1.00 0.96 H new ATOM 0 HG SER A 10 6.926 -8.447 7.815 1.00 1.72 H new ATOM 132 N CYS A 11 3.427 -9.178 5.154 1.00 0.52 N ATOM 133 CA CYS A 11 2.308 -8.928 4.255 1.00 0.44 C ATOM 134 C CYS A 11 2.014 -10.141 3.380 1.00 0.41 C ATOM 135 O CYS A 11 2.928 -10.816 2.905 1.00 0.43 O ATOM 136 CB CYS A 11 2.649 -7.720 3.384 1.00 0.41 C ATOM 137 SG CYS A 11 3.628 -6.467 4.266 1.00 1.19 S ATOM 0 H CYS A 11 4.204 -9.695 4.743 1.00 0.52 H new ATOM 0 HA CYS A 11 1.414 -8.730 4.846 1.00 0.44 H new ATOM 0 HB2 CYS A 11 3.203 -8.055 2.507 1.00 0.41 H new ATOM 0 HB3 CYS A 11 1.726 -7.266 3.024 1.00 0.41 H new ATOM 142 N ASN A 12 0.727 -10.405 3.176 1.00 0.46 N ATOM 143 CA ASN A 12 0.280 -11.507 2.330 1.00 0.53 C ATOM 144 C ASN A 12 -0.018 -11.046 0.907 1.00 0.47 C ATOM 145 O ASN A 12 0.145 -11.805 -0.048 1.00 0.57 O ATOM 146 CB ASN A 12 -0.962 -12.187 2.927 1.00 0.69 C ATOM 147 CG ASN A 12 -2.123 -11.235 3.161 1.00 0.90 C ATOM 148 OD1 ASN A 12 -2.976 -11.055 2.293 1.00 1.66 O ATOM 149 ND2 ASN A 12 -2.169 -10.630 4.339 1.00 1.03 N ATOM 0 H ASN A 12 -0.032 -9.864 3.590 1.00 0.46 H new ATOM 0 HA ASN A 12 1.097 -12.227 2.289 1.00 0.53 H new ATOM 0 HB2 ASN A 12 -1.286 -12.985 2.258 1.00 0.69 H new ATOM 0 HB3 ASN A 12 -0.690 -12.655 3.873 1.00 0.69 H new ATOM 0 HD21 ASN A 12 -2.932 -9.988 4.553 1.00 1.03 H new ATOM 0 HD22 ASN A 12 -1.442 -10.807 5.032 1.00 1.03 H new ATOM 156 N THR A 13 -0.448 -9.801 0.775 1.00 0.38 N ATOM 157 CA THR A 13 -0.980 -9.308 -0.488 1.00 0.37 C ATOM 158 C THR A 13 0.115 -8.917 -1.474 1.00 0.35 C ATOM 159 O THR A 13 -0.072 -9.004 -2.686 1.00 0.44 O ATOM 160 CB THR A 13 -1.914 -8.107 -0.254 1.00 0.41 C ATOM 161 OG1 THR A 13 -1.247 -7.104 0.529 1.00 0.43 O ATOM 162 CG2 THR A 13 -3.183 -8.551 0.455 1.00 0.52 C ATOM 0 H THR A 13 -0.439 -9.112 1.527 1.00 0.38 H new ATOM 0 HA THR A 13 -1.543 -10.132 -0.927 1.00 0.37 H new ATOM 0 HB THR A 13 -2.180 -7.685 -1.223 1.00 0.41 H new ATOM 0 HG1 THR A 13 -1.707 -6.245 0.421 1.00 0.43 H new ATOM 0 HG21 THR A 13 -3.832 -7.690 0.613 1.00 0.52 H new ATOM 0 HG22 THR A 13 -3.702 -9.289 -0.156 1.00 0.52 H new ATOM 0 HG23 THR A 13 -2.926 -8.993 1.418 1.00 0.52 H new ATOM 170 N GLY A 14 1.253 -8.481 -0.957 1.00 0.29 N ATOM 171 CA GLY A 14 2.350 -8.085 -1.820 1.00 0.31 C ATOM 172 C GLY A 14 2.234 -6.643 -2.273 1.00 0.30 C ATOM 173 O GLY A 14 3.127 -6.118 -2.943 1.00 0.43 O ATOM 0 H GLY A 14 1.438 -8.394 0.042 1.00 0.29 H new ATOM 0 HA2 GLY A 14 3.293 -8.223 -1.291 1.00 0.31 H new ATOM 0 HA3 GLY A 14 2.376 -8.737 -2.693 1.00 0.31 H new ATOM 177 N LYS A 15 1.135 -5.996 -1.902 1.00 0.24 N ATOM 178 CA LYS A 15 0.926 -4.601 -2.249 1.00 0.25 C ATOM 179 C LYS A 15 1.479 -3.705 -1.154 1.00 0.24 C ATOM 180 O LYS A 15 0.771 -3.337 -0.220 1.00 0.25 O ATOM 181 CB LYS A 15 -0.566 -4.317 -2.464 1.00 0.31 C ATOM 182 CG LYS A 15 -1.140 -4.999 -3.693 1.00 0.41 C ATOM 183 CD LYS A 15 -2.607 -4.658 -3.893 1.00 0.57 C ATOM 184 CE LYS A 15 -3.148 -5.258 -5.182 1.00 0.69 C ATOM 185 NZ LYS A 15 -3.037 -6.740 -5.195 1.00 1.64 N ATOM 0 H LYS A 15 0.378 -6.416 -1.362 1.00 0.24 H new ATOM 0 HA LYS A 15 1.454 -4.391 -3.179 1.00 0.25 H new ATOM 0 HB2 LYS A 15 -1.121 -4.644 -1.584 1.00 0.31 H new ATOM 0 HB3 LYS A 15 -0.714 -3.241 -2.553 1.00 0.31 H new ATOM 0 HG2 LYS A 15 -0.573 -4.698 -4.574 1.00 0.41 H new ATOM 0 HG3 LYS A 15 -1.028 -6.079 -3.596 1.00 0.41 H new ATOM 0 HD2 LYS A 15 -3.186 -5.028 -3.047 1.00 0.57 H new ATOM 0 HD3 LYS A 15 -2.730 -3.575 -3.915 1.00 0.57 H new ATOM 0 HE2 LYS A 15 -4.192 -4.971 -5.305 1.00 0.69 H new ATOM 0 HE3 LYS A 15 -2.602 -4.846 -6.031 1.00 0.69 H new ATOM 0 HZ1 LYS A 15 -3.565 -7.121 -6.006 1.00 1.64 H new ATOM 0 HZ2 LYS A 15 -2.036 -7.013 -5.274 1.00 1.64 H new ATOM 0 HZ3 LYS A 15 -3.432 -7.125 -4.313 1.00 1.64 H new ATOM 199 N LEU A 16 2.754 -3.382 -1.268 1.00 0.26 N ATOM 200 CA LEU A 16 3.408 -2.499 -0.326 1.00 0.30 C ATOM 201 C LEU A 16 3.415 -1.080 -0.873 1.00 0.33 C ATOM 202 O LEU A 16 3.622 -0.872 -2.068 1.00 0.55 O ATOM 203 CB LEU A 16 4.845 -2.966 -0.061 1.00 0.35 C ATOM 204 CG LEU A 16 4.998 -4.217 0.811 1.00 0.34 C ATOM 205 CD1 LEU A 16 4.377 -5.424 0.146 1.00 0.29 C ATOM 206 CD2 LEU A 16 6.462 -4.477 1.127 1.00 0.43 C ATOM 0 H LEU A 16 3.361 -3.724 -2.013 1.00 0.26 H new ATOM 0 HA LEU A 16 2.858 -2.520 0.615 1.00 0.30 H new ATOM 0 HB2 LEU A 16 5.326 -3.156 -1.020 1.00 0.35 H new ATOM 0 HB3 LEU A 16 5.389 -2.149 0.413 1.00 0.35 H new ATOM 0 HG LEU A 16 4.469 -4.038 1.747 1.00 0.34 H new ATOM 0 HD11 LEU A 16 4.501 -6.297 0.787 1.00 0.29 H new ATOM 0 HD12 LEU A 16 3.315 -5.242 -0.019 1.00 0.29 H new ATOM 0 HD13 LEU A 16 4.867 -5.605 -0.811 1.00 0.29 H new ATOM 0 HD21 LEU A 16 6.547 -5.369 1.747 1.00 0.43 H new ATOM 0 HD22 LEU A 16 7.014 -4.626 0.199 1.00 0.43 H new ATOM 0 HD23 LEU A 16 6.876 -3.622 1.662 1.00 0.43 H new ATOM 218 N ALA A 17 3.175 -0.115 -0.008 1.00 0.27 N ATOM 219 CA ALA A 17 3.190 1.281 -0.404 1.00 0.27 C ATOM 220 C ALA A 17 3.657 2.154 0.750 1.00 0.24 C ATOM 221 O ALA A 17 3.386 1.860 1.916 1.00 0.28 O ATOM 222 CB ALA A 17 1.810 1.711 -0.880 1.00 0.29 C ATOM 0 H ALA A 17 2.966 -0.272 0.978 1.00 0.27 H new ATOM 0 HA ALA A 17 3.891 1.402 -1.230 1.00 0.27 H new ATOM 0 HB1 ALA A 17 1.837 2.760 -1.174 1.00 0.29 H new ATOM 0 HB2 ALA A 17 1.514 1.103 -1.735 1.00 0.29 H new ATOM 0 HB3 ALA A 17 1.089 1.578 -0.073 1.00 0.29 H new ATOM 228 N CYS A 18 4.384 3.208 0.426 1.00 0.26 N ATOM 229 CA CYS A 18 4.843 4.156 1.427 1.00 0.26 C ATOM 230 C CYS A 18 3.808 5.259 1.602 1.00 0.24 C ATOM 231 O CYS A 18 3.749 6.207 0.818 1.00 0.32 O ATOM 232 CB CYS A 18 6.193 4.726 1.014 1.00 0.36 C ATOM 233 SG CYS A 18 7.485 3.457 0.820 1.00 0.74 S ATOM 0 H CYS A 18 4.671 3.430 -0.527 1.00 0.26 H new ATOM 0 HA CYS A 18 4.966 3.650 2.385 1.00 0.26 H new ATOM 0 HB2 CYS A 18 6.079 5.265 0.073 1.00 0.36 H new ATOM 0 HB3 CYS A 18 6.516 5.452 1.760 1.00 0.36 H new ATOM 238 N CYS A 19 2.999 5.136 2.643 1.00 0.21 N ATOM 239 CA CYS A 19 1.786 5.932 2.759 1.00 0.21 C ATOM 240 C CYS A 19 1.848 6.901 3.935 1.00 0.23 C ATOM 241 O CYS A 19 2.696 6.767 4.823 1.00 0.30 O ATOM 242 CB CYS A 19 0.575 5.010 2.922 1.00 0.23 C ATOM 243 SG CYS A 19 0.309 3.848 1.540 1.00 0.50 S ATOM 0 H CYS A 19 3.160 4.494 3.419 1.00 0.21 H new ATOM 0 HA CYS A 19 1.691 6.520 1.846 1.00 0.21 H new ATOM 0 HB2 CYS A 19 0.693 4.438 3.842 1.00 0.23 H new ATOM 0 HB3 CYS A 19 -0.318 5.623 3.040 1.00 0.23 H new ATOM 248 N ASP A 20 0.941 7.874 3.933 1.00 0.23 N ATOM 249 CA ASP A 20 0.807 8.807 5.041 1.00 0.28 C ATOM 250 C ASP A 20 -0.382 8.415 5.891 1.00 0.28 C ATOM 251 O ASP A 20 -1.529 8.592 5.488 1.00 0.34 O ATOM 252 CB ASP A 20 0.625 10.247 4.557 1.00 0.37 C ATOM 253 CG ASP A 20 1.870 10.811 3.907 1.00 1.01 C ATOM 254 OD1 ASP A 20 1.776 11.291 2.758 1.00 1.65 O ATOM 255 OD2 ASP A 20 2.951 10.754 4.525 1.00 1.33 O ATOM 0 H ASP A 20 0.285 8.035 3.169 1.00 0.23 H new ATOM 0 HA ASP A 20 1.726 8.761 5.625 1.00 0.28 H new ATOM 0 HB2 ASP A 20 -0.199 10.284 3.845 1.00 0.37 H new ATOM 0 HB3 ASP A 20 0.345 10.876 5.402 1.00 0.37 H new ATOM 260 N THR A 21 -0.110 7.900 7.074 1.00 0.31 N ATOM 261 CA THR A 21 -1.165 7.432 7.955 1.00 0.36 C ATOM 262 C THR A 21 -1.857 8.599 8.656 1.00 0.42 C ATOM 263 O THR A 21 -2.780 8.404 9.448 1.00 0.52 O ATOM 264 CB THR A 21 -0.622 6.433 8.995 1.00 0.41 C ATOM 265 OG1 THR A 21 0.469 7.015 9.721 1.00 0.41 O ATOM 266 CG2 THR A 21 -0.153 5.153 8.316 1.00 0.43 C ATOM 0 H THR A 21 0.833 7.794 7.449 1.00 0.31 H new ATOM 0 HA THR A 21 -1.900 6.917 7.336 1.00 0.36 H new ATOM 0 HB THR A 21 -1.429 6.192 9.687 1.00 0.41 H new ATOM 0 HG1 THR A 21 0.804 6.371 10.380 1.00 0.41 H new ATOM 0 HG21 THR A 21 0.227 4.461 9.067 1.00 0.43 H new ATOM 0 HG22 THR A 21 -0.989 4.693 7.789 1.00 0.43 H new ATOM 0 HG23 THR A 21 0.639 5.387 7.605 1.00 0.43 H new ATOM 274 N ASN A 22 -1.412 9.812 8.352 1.00 0.43 N ATOM 275 CA ASN A 22 -2.038 11.013 8.877 1.00 0.56 C ATOM 276 C ASN A 22 -2.929 11.617 7.810 1.00 0.50 C ATOM 277 O ASN A 22 -3.672 12.566 8.057 1.00 0.63 O ATOM 278 CB ASN A 22 -0.988 12.039 9.305 1.00 0.70 C ATOM 279 CG ASN A 22 -0.117 11.561 10.449 1.00 1.35 C ATOM 280 OD1 ASN A 22 -0.535 10.742 11.267 1.00 1.87 O ATOM 281 ND2 ASN A 22 1.098 12.080 10.519 1.00 2.20 N ATOM 0 H ASN A 22 -0.615 9.987 7.740 1.00 0.43 H new ATOM 0 HA ASN A 22 -2.628 10.743 9.752 1.00 0.56 H new ATOM 0 HB2 ASN A 22 -0.355 12.279 8.451 1.00 0.70 H new ATOM 0 HB3 ASN A 22 -1.489 12.961 9.599 1.00 0.70 H new ATOM 0 HD21 ASN A 22 1.728 11.804 11.272 1.00 2.20 H new ATOM 0 HD22 ASN A 22 1.405 12.756 9.820 1.00 2.20 H new ATOM 288 N LYS A 23 -2.845 11.050 6.616 1.00 0.40 N ATOM 289 CA LYS A 23 -3.592 11.534 5.474 1.00 0.39 C ATOM 290 C LYS A 23 -4.623 10.512 5.049 1.00 0.32 C ATOM 291 O LYS A 23 -4.289 9.483 4.475 1.00 0.39 O ATOM 292 CB LYS A 23 -2.646 11.822 4.314 1.00 0.47 C ATOM 293 CG LYS A 23 -1.667 12.945 4.589 1.00 0.95 C ATOM 294 CD LYS A 23 -1.098 13.525 3.306 1.00 1.53 C ATOM 295 CE LYS A 23 -2.195 14.071 2.402 1.00 1.84 C ATOM 296 NZ LYS A 23 -1.648 14.800 1.229 1.00 2.60 N ATOM 0 H LYS A 23 -2.256 10.242 6.416 1.00 0.40 H new ATOM 0 HA LYS A 23 -4.102 12.454 5.758 1.00 0.39 H new ATOM 0 HB2 LYS A 23 -2.088 10.916 4.078 1.00 0.47 H new ATOM 0 HB3 LYS A 23 -3.234 12.073 3.431 1.00 0.47 H new ATOM 0 HG2 LYS A 23 -2.167 13.732 5.153 1.00 0.95 H new ATOM 0 HG3 LYS A 23 -0.853 12.573 5.212 1.00 0.95 H new ATOM 0 HD2 LYS A 23 -0.394 14.322 3.547 1.00 1.53 H new ATOM 0 HD3 LYS A 23 -0.538 12.755 2.775 1.00 1.53 H new ATOM 0 HE2 LYS A 23 -2.821 13.248 2.056 1.00 1.84 H new ATOM 0 HE3 LYS A 23 -2.836 14.740 2.976 1.00 1.84 H new ATOM 0 HZ1 LYS A 23 -2.432 15.153 0.643 1.00 2.60 H new ATOM 0 HZ2 LYS A 23 -1.072 15.602 1.556 1.00 2.60 H new ATOM 0 HZ3 LYS A 23 -1.057 14.156 0.665 1.00 2.60 H new ATOM 310 N LYS A 24 -5.874 10.811 5.325 1.00 0.49 N ATOM 311 CA LYS A 24 -6.952 9.881 5.074 1.00 0.49 C ATOM 312 C LYS A 24 -7.680 10.233 3.784 1.00 0.45 C ATOM 313 O LYS A 24 -7.681 11.387 3.349 1.00 0.48 O ATOM 314 CB LYS A 24 -7.933 9.895 6.241 1.00 0.61 C ATOM 315 CG LYS A 24 -7.337 9.443 7.567 1.00 0.91 C ATOM 316 CD LYS A 24 -6.596 10.574 8.266 1.00 1.32 C ATOM 317 CE LYS A 24 -5.848 10.085 9.495 1.00 1.88 C ATOM 318 NZ LYS A 24 -6.735 9.373 10.450 1.00 2.17 N ATOM 0 H LYS A 24 -6.171 11.700 5.727 1.00 0.49 H new ATOM 0 HA LYS A 24 -6.527 8.883 4.970 1.00 0.49 H new ATOM 0 HB2 LYS A 24 -8.325 10.905 6.358 1.00 0.61 H new ATOM 0 HB3 LYS A 24 -8.778 9.251 5.998 1.00 0.61 H new ATOM 0 HG2 LYS A 24 -8.131 9.073 8.215 1.00 0.91 H new ATOM 0 HG3 LYS A 24 -6.653 8.612 7.394 1.00 0.91 H new ATOM 0 HD2 LYS A 24 -5.892 11.032 7.571 1.00 1.32 H new ATOM 0 HD3 LYS A 24 -7.306 11.348 8.557 1.00 1.32 H new ATOM 0 HE2 LYS A 24 -5.042 9.419 9.186 1.00 1.88 H new ATOM 0 HE3 LYS A 24 -5.385 10.934 9.997 1.00 1.88 H new ATOM 0 HZ1 LYS A 24 -6.230 9.223 11.347 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 -7.587 9.943 10.623 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 -7.009 8.453 10.049 1.00 2.17 H new ATOM 332 N VAL A 25 -8.299 9.232 3.187 1.00 0.46 N ATOM 333 CA VAL A 25 -9.039 9.403 1.947 1.00 0.50 C ATOM 334 C VAL A 25 -10.492 8.998 2.154 1.00 0.56 C ATOM 335 O VAL A 25 -10.797 8.128 2.969 1.00 0.57 O ATOM 336 CB VAL A 25 -8.447 8.555 0.797 1.00 0.47 C ATOM 337 CG1 VAL A 25 -9.034 8.963 -0.544 1.00 0.59 C ATOM 338 CG2 VAL A 25 -6.931 8.654 0.765 1.00 0.44 C ATOM 0 H VAL A 25 -8.304 8.277 3.546 1.00 0.46 H new ATOM 0 HA VAL A 25 -8.968 10.455 1.670 1.00 0.50 H new ATOM 0 HB VAL A 25 -8.716 7.516 0.985 1.00 0.47 H new ATOM 0 HG11 VAL A 25 -8.599 8.350 -1.333 1.00 0.59 H new ATOM 0 HG12 VAL A 25 -10.114 8.820 -0.527 1.00 0.59 H new ATOM 0 HG13 VAL A 25 -8.810 10.013 -0.735 1.00 0.59 H new ATOM 0 HG21 VAL A 25 -6.544 8.047 -0.054 1.00 0.44 H new ATOM 0 HG22 VAL A 25 -6.637 9.693 0.617 1.00 0.44 H new ATOM 0 HG23 VAL A 25 -6.523 8.292 1.709 1.00 0.44 H new ATOM 348 N GLN A 26 -11.380 9.624 1.402 1.00 0.66 N ATOM 349 CA GLN A 26 -12.808 9.373 1.492 1.00 0.78 C ATOM 350 C GLN A 26 -13.208 8.108 0.733 1.00 0.75 C ATOM 351 O GLN A 26 -14.305 8.047 0.188 1.00 0.87 O ATOM 352 CB GLN A 26 -13.566 10.574 0.948 1.00 0.97 C ATOM 353 CG GLN A 26 -13.299 11.851 1.728 1.00 1.71 C ATOM 354 CD GLN A 26 -13.931 13.069 1.091 1.00 2.23 C ATOM 355 OE1 GLN A 26 -14.110 13.128 -0.125 1.00 2.62 O ATOM 356 NE2 GLN A 26 -14.252 14.057 1.905 1.00 2.83 N ATOM 0 H GLN A 26 -11.129 10.326 0.706 1.00 0.66 H new ATOM 0 HA GLN A 26 -13.063 9.219 2.540 1.00 0.78 H new ATOM 0 HB2 GLN A 26 -13.290 10.728 -0.095 1.00 0.97 H new ATOM 0 HB3 GLN A 26 -14.635 10.361 0.967 1.00 0.97 H new ATOM 0 HG2 GLN A 26 -13.680 11.738 2.743 1.00 1.71 H new ATOM 0 HG3 GLN A 26 -12.223 12.005 1.807 1.00 1.71 H new ATOM 0 HE21 GLN A 26 -14.086 13.966 2.907 1.00 2.83 H new ATOM 0 HE22 GLN A 26 -14.666 14.911 1.532 1.00 2.83 H new ATOM 365 N LYS A 27 -12.288 7.127 0.723 1.00 0.96 N ATOM 366 CA LYS A 27 -12.478 5.768 0.162 1.00 1.06 C ATOM 367 C LYS A 27 -13.435 5.695 -1.032 1.00 0.94 C ATOM 368 O LYS A 27 -14.652 5.856 -0.899 1.00 1.56 O ATOM 369 CB LYS A 27 -12.957 4.798 1.261 1.00 1.81 C ATOM 370 CG LYS A 27 -14.131 5.316 2.091 1.00 2.36 C ATOM 371 CD LYS A 27 -13.668 5.978 3.379 1.00 2.79 C ATOM 372 CE LYS A 27 -13.284 4.941 4.410 1.00 3.33 C ATOM 373 NZ LYS A 27 -14.477 4.311 5.035 1.00 4.07 N ATOM 0 H LYS A 27 -11.357 7.259 1.118 1.00 0.96 H new ATOM 0 HA LYS A 27 -11.498 5.477 -0.216 1.00 1.06 H new ATOM 0 HB2 LYS A 27 -13.244 3.855 0.796 1.00 1.81 H new ATOM 0 HB3 LYS A 27 -12.122 4.583 1.928 1.00 1.81 H new ATOM 0 HG2 LYS A 27 -14.705 6.031 1.501 1.00 2.36 H new ATOM 0 HG3 LYS A 27 -14.800 4.489 2.328 1.00 2.36 H new ATOM 0 HD2 LYS A 27 -12.816 6.626 3.174 1.00 2.79 H new ATOM 0 HD3 LYS A 27 -14.462 6.612 3.773 1.00 2.79 H new ATOM 0 HE2 LYS A 27 -12.672 4.171 3.940 1.00 3.33 H new ATOM 0 HE3 LYS A 27 -12.673 5.407 5.183 1.00 3.33 H new ATOM 0 HZ1 LYS A 27 -14.179 3.735 5.848 1.00 4.07 H new ATOM 0 HZ2 LYS A 27 -15.132 5.052 5.357 1.00 4.07 H new ATOM 0 HZ3 LYS A 27 -14.955 3.705 4.338 1.00 4.07 H new ATOM 387 N SER A 28 -12.887 5.328 -2.179 1.00 0.83 N ATOM 388 CA SER A 28 -13.661 5.284 -3.403 1.00 1.35 C ATOM 389 C SER A 28 -13.600 3.905 -4.042 1.00 1.17 C ATOM 390 O SER A 28 -14.533 3.109 -3.935 1.00 1.46 O ATOM 391 CB SER A 28 -13.151 6.349 -4.378 1.00 2.09 C ATOM 392 OG SER A 28 -13.060 7.616 -3.745 1.00 2.46 O ATOM 0 H SER A 28 -11.909 5.057 -2.285 1.00 0.83 H new ATOM 0 HA SER A 28 -14.703 5.492 -3.160 1.00 1.35 H new ATOM 0 HB2 SER A 28 -12.173 6.058 -4.760 1.00 2.09 H new ATOM 0 HB3 SER A 28 -13.822 6.414 -5.235 1.00 2.09 H new ATOM 0 HG SER A 28 -12.731 8.279 -4.387 1.00 2.46 H new ATOM 398 N THR A 29 -12.486 3.630 -4.678 1.00 1.02 N ATOM 399 CA THR A 29 -12.311 2.403 -5.436 1.00 1.07 C ATOM 400 C THR A 29 -10.892 1.860 -5.288 1.00 1.17 C ATOM 401 O THR A 29 -10.117 2.334 -4.453 1.00 2.00 O ATOM 402 CB THR A 29 -12.608 2.648 -6.927 1.00 1.24 C ATOM 403 OG1 THR A 29 -11.983 3.866 -7.347 1.00 1.64 O ATOM 404 CG2 THR A 29 -14.104 2.716 -7.197 1.00 1.64 C ATOM 0 H THR A 29 -11.673 4.246 -4.688 1.00 1.02 H new ATOM 0 HA THR A 29 -13.011 1.667 -5.039 1.00 1.07 H new ATOM 0 HB THR A 29 -12.205 1.809 -7.494 1.00 1.24 H new ATOM 0 HG1 THR A 29 -11.130 3.662 -7.785 1.00 1.64 H new ATOM 0 HG21 THR A 29 -14.274 2.890 -8.259 1.00 1.64 H new ATOM 0 HG22 THR A 29 -14.570 1.775 -6.904 1.00 1.64 H new ATOM 0 HG23 THR A 29 -14.541 3.532 -6.621 1.00 1.64 H new ATOM 412 N GLY A 30 -10.571 0.868 -6.104 1.00 0.96 N ATOM 413 CA GLY A 30 -9.261 0.257 -6.095 1.00 1.02 C ATOM 414 C GLY A 30 -9.125 -0.704 -7.252 1.00 1.05 C ATOM 415 O GLY A 30 -9.903 -0.634 -8.206 1.00 1.39 O ATOM 0 H GLY A 30 -11.213 0.468 -6.788 1.00 0.96 H new ATOM 0 HA2 GLY A 30 -8.492 1.027 -6.160 1.00 1.02 H new ATOM 0 HA3 GLY A 30 -9.104 -0.271 -5.154 1.00 1.02 H new ATOM 419 N GLU A 31 -8.173 -1.613 -7.185 1.00 1.00 N ATOM 420 CA GLU A 31 -8.002 -2.586 -8.251 1.00 1.18 C ATOM 421 C GLU A 31 -8.638 -3.918 -7.872 1.00 0.94 C ATOM 422 O GLU A 31 -9.375 -4.509 -8.660 1.00 1.04 O ATOM 423 CB GLU A 31 -6.526 -2.773 -8.599 1.00 1.63 C ATOM 424 CG GLU A 31 -5.911 -1.568 -9.295 1.00 2.14 C ATOM 425 CD GLU A 31 -4.582 -1.890 -9.944 1.00 2.60 C ATOM 426 OE1 GLU A 31 -3.534 -1.454 -9.423 1.00 2.90 O ATOM 427 OE2 GLU A 31 -4.578 -2.596 -10.976 1.00 3.06 O ATOM 0 H GLU A 31 -7.511 -1.700 -6.414 1.00 1.00 H new ATOM 0 HA GLU A 31 -8.508 -2.202 -9.137 1.00 1.18 H new ATOM 0 HB2 GLU A 31 -5.968 -2.979 -7.685 1.00 1.63 H new ATOM 0 HB3 GLU A 31 -6.420 -3.647 -9.241 1.00 1.63 H new ATOM 0 HG2 GLU A 31 -6.602 -1.198 -10.053 1.00 2.14 H new ATOM 0 HG3 GLU A 31 -5.773 -0.765 -8.571 1.00 2.14 H new ATOM 434 N GLU A 32 -8.378 -4.375 -6.657 1.00 0.85 N ATOM 435 CA GLU A 32 -8.916 -5.645 -6.193 1.00 1.01 C ATOM 436 C GLU A 32 -10.304 -5.458 -5.588 1.00 1.08 C ATOM 437 O GLU A 32 -11.252 -6.161 -5.941 1.00 1.36 O ATOM 438 CB GLU A 32 -7.974 -6.280 -5.171 1.00 1.26 C ATOM 439 CG GLU A 32 -6.591 -6.578 -5.726 1.00 1.66 C ATOM 440 CD GLU A 32 -6.634 -7.460 -6.955 1.00 1.90 C ATOM 441 OE1 GLU A 32 -7.053 -8.630 -6.838 1.00 2.09 O ATOM 442 OE2 GLU A 32 -6.246 -6.989 -8.043 1.00 2.44 O ATOM 0 H GLU A 32 -7.798 -3.886 -5.975 1.00 0.85 H new ATOM 0 HA GLU A 32 -9.004 -6.311 -7.051 1.00 1.01 H new ATOM 0 HB2 GLU A 32 -7.877 -5.613 -4.314 1.00 1.26 H new ATOM 0 HB3 GLU A 32 -8.418 -7.206 -4.806 1.00 1.26 H new ATOM 0 HG2 GLU A 32 -6.093 -5.640 -5.974 1.00 1.66 H new ATOM 0 HG3 GLU A 32 -5.991 -7.063 -4.956 1.00 1.66 H new ATOM 603 N GLN A 44 -12.688 -0.569 5.583 1.00 0.64 N ATOM 604 CA GLN A 44 -11.527 -0.218 4.773 1.00 0.45 C ATOM 605 C GLN A 44 -10.941 1.118 5.194 1.00 0.42 C ATOM 606 O GLN A 44 -11.655 2.115 5.338 1.00 0.57 O ATOM 607 CB GLN A 44 -11.863 -0.137 3.289 1.00 0.42 C ATOM 608 CG GLN A 44 -12.768 -1.241 2.792 1.00 0.57 C ATOM 609 CD GLN A 44 -12.951 -1.202 1.289 1.00 0.64 C ATOM 610 OE1 GLN A 44 -12.122 -1.946 0.574 1.00 1.40 O flip ATOM 611 NE2 GLN A 44 -13.835 -0.519 0.775 1.00 1.18 N flip ATOM 0 HA GLN A 44 -10.801 -1.015 4.936 1.00 0.45 H new ATOM 0 HB2 GLN A 44 -12.338 0.823 3.088 1.00 0.42 H new ATOM 0 HB3 GLN A 44 -10.935 -0.159 2.717 1.00 0.42 H new ATOM 0 HG2 GLN A 44 -12.352 -2.206 3.080 1.00 0.57 H new ATOM 0 HG3 GLN A 44 -13.741 -1.156 3.276 1.00 0.57 H new ATOM 0 HE21 GLN A 44 -14.453 0.041 1.362 1.00 1.18 H new ATOM 0 HE22 GLN A 44 -13.950 -0.512 -0.238 1.00 1.18 H new ATOM 620 N VAL A 45 -9.641 1.124 5.377 1.00 0.33 N ATOM 621 CA VAL A 45 -8.919 2.329 5.745 1.00 0.36 C ATOM 622 C VAL A 45 -8.144 2.848 4.548 1.00 0.27 C ATOM 623 O VAL A 45 -7.170 2.236 4.113 1.00 0.33 O ATOM 624 CB VAL A 45 -7.946 2.081 6.918 1.00 0.48 C ATOM 625 CG1 VAL A 45 -7.220 3.363 7.301 1.00 1.19 C ATOM 626 CG2 VAL A 45 -8.683 1.508 8.119 1.00 1.37 C ATOM 0 H VAL A 45 -9.051 0.298 5.276 1.00 0.33 H new ATOM 0 HA VAL A 45 -9.653 3.068 6.067 1.00 0.36 H new ATOM 0 HB VAL A 45 -7.204 1.353 6.591 1.00 0.48 H new ATOM 0 HG11 VAL A 45 -6.540 3.163 8.129 1.00 1.19 H new ATOM 0 HG12 VAL A 45 -6.652 3.729 6.446 1.00 1.19 H new ATOM 0 HG13 VAL A 45 -7.947 4.117 7.603 1.00 1.19 H new ATOM 0 HG21 VAL A 45 -7.978 1.341 8.933 1.00 1.37 H new ATOM 0 HG22 VAL A 45 -9.452 2.210 8.443 1.00 1.37 H new ATOM 0 HG23 VAL A 45 -9.148 0.562 7.843 1.00 1.37 H new ATOM 636 N ALA A 46 -8.601 3.961 4.011 1.00 0.24 N ATOM 637 CA ALA A 46 -7.976 4.565 2.853 1.00 0.21 C ATOM 638 C ALA A 46 -7.124 5.751 3.267 1.00 0.20 C ATOM 639 O ALA A 46 -7.614 6.688 3.901 1.00 0.30 O ATOM 640 CB ALA A 46 -9.040 4.993 1.858 1.00 0.29 C ATOM 0 H ALA A 46 -9.412 4.470 4.363 1.00 0.24 H new ATOM 0 HA ALA A 46 -7.326 3.830 2.378 1.00 0.21 H new ATOM 0 HB1 ALA A 46 -8.564 5.447 0.989 1.00 0.29 H new ATOM 0 HB2 ALA A 46 -9.615 4.122 1.543 1.00 0.29 H new ATOM 0 HB3 ALA A 46 -9.706 5.718 2.327 1.00 0.29 H new ATOM 646 N ILE A 47 -5.849 5.696 2.924 1.00 0.21 N ATOM 647 CA ILE A 47 -4.924 6.778 3.222 1.00 0.21 C ATOM 648 C ILE A 47 -4.166 7.196 1.970 1.00 0.20 C ATOM 649 O ILE A 47 -4.013 6.406 1.034 1.00 0.21 O ATOM 650 CB ILE A 47 -3.910 6.391 4.322 1.00 0.21 C ATOM 651 CG1 ILE A 47 -3.270 5.032 4.026 1.00 0.21 C ATOM 652 CG2 ILE A 47 -4.576 6.391 5.691 1.00 0.23 C ATOM 653 CD1 ILE A 47 -2.235 4.617 5.051 1.00 0.23 C ATOM 0 H ILE A 47 -5.427 4.907 2.435 1.00 0.21 H new ATOM 0 HA ILE A 47 -5.524 7.611 3.587 1.00 0.21 H new ATOM 0 HB ILE A 47 -3.117 7.139 4.329 1.00 0.21 H new ATOM 0 HG12 ILE A 47 -4.051 4.273 3.982 1.00 0.21 H new ATOM 0 HG13 ILE A 47 -2.802 5.066 3.042 1.00 0.21 H new ATOM 0 HG21 ILE A 47 -3.845 6.116 6.451 1.00 0.23 H new ATOM 0 HG22 ILE A 47 -4.966 7.386 5.906 1.00 0.23 H new ATOM 0 HG23 ILE A 47 -5.394 5.671 5.697 1.00 0.23 H new ATOM 0 HD11 ILE A 47 -1.823 3.645 4.779 1.00 0.23 H new ATOM 0 HD12 ILE A 47 -1.434 5.356 5.079 1.00 0.23 H new ATOM 0 HD13 ILE A 47 -2.702 4.551 6.034 1.00 0.23 H new ATOM 665 N GLN A 48 -3.726 8.450 1.951 1.00 0.24 N ATOM 666 CA GLN A 48 -2.927 8.966 0.844 1.00 0.25 C ATOM 667 C GLN A 48 -1.553 8.332 0.874 1.00 0.22 C ATOM 668 O GLN A 48 -0.976 8.119 1.944 1.00 0.36 O ATOM 669 CB GLN A 48 -2.786 10.488 0.912 1.00 0.36 C ATOM 670 CG GLN A 48 -3.622 11.235 -0.117 1.00 0.47 C ATOM 671 CD GLN A 48 -5.076 11.364 0.269 1.00 1.43 C ATOM 672 OE1 GLN A 48 -5.416 11.418 1.453 1.00 2.38 O ATOM 673 NE2 GLN A 48 -5.947 11.431 -0.727 1.00 1.78 N ATOM 0 H GLN A 48 -3.909 9.129 2.690 1.00 0.24 H new ATOM 0 HA GLN A 48 -3.438 8.715 -0.085 1.00 0.25 H new ATOM 0 HB2 GLN A 48 -3.070 10.824 1.909 1.00 0.36 H new ATOM 0 HB3 GLN A 48 -1.738 10.752 0.773 1.00 0.36 H new ATOM 0 HG2 GLN A 48 -3.203 12.231 -0.261 1.00 0.47 H new ATOM 0 HG3 GLN A 48 -3.553 10.718 -1.074 1.00 0.47 H new ATOM 0 HE21 GLN A 48 -5.622 11.382 -1.693 1.00 1.78 H new ATOM 0 HE22 GLN A 48 -6.942 11.531 -0.528 1.00 1.78 H new ATOM 682 N CYS A 49 -1.031 8.031 -0.292 1.00 0.26 N ATOM 683 CA CYS A 49 0.220 7.324 -0.387 1.00 0.25 C ATOM 684 C CYS A 49 1.090 7.926 -1.479 1.00 0.28 C ATOM 685 O CYS A 49 0.604 8.685 -2.319 1.00 0.32 O ATOM 686 CB CYS A 49 -0.060 5.860 -0.679 1.00 0.25 C ATOM 687 SG CYS A 49 1.206 4.727 -0.052 1.00 1.15 S ATOM 0 H CYS A 49 -1.456 8.266 -1.189 1.00 0.26 H new ATOM 0 HA CYS A 49 0.758 7.410 0.557 1.00 0.25 H new ATOM 0 HB2 CYS A 49 -1.022 5.591 -0.242 1.00 0.25 H new ATOM 0 HB3 CYS A 49 -0.151 5.726 -1.757 1.00 0.25 H new ATOM 692 N THR A 50 2.371 7.589 -1.465 1.00 0.28 N ATOM 693 CA THR A 50 3.301 8.122 -2.442 1.00 0.36 C ATOM 694 C THR A 50 4.548 7.260 -2.520 1.00 0.38 C ATOM 695 O THR A 50 5.176 6.943 -1.509 1.00 0.45 O ATOM 696 CB THR A 50 3.672 9.594 -2.138 1.00 0.46 C ATOM 697 OG1 THR A 50 4.638 10.076 -3.084 1.00 0.60 O ATOM 698 CG2 THR A 50 4.218 9.741 -0.726 1.00 0.54 C ATOM 0 H THR A 50 2.787 6.950 -0.788 1.00 0.28 H new ATOM 0 HA THR A 50 2.804 8.104 -3.412 1.00 0.36 H new ATOM 0 HB THR A 50 2.763 10.189 -2.222 1.00 0.46 H new ATOM 0 HG1 THR A 50 4.860 11.008 -2.879 1.00 0.60 H new ATOM 0 HG21 THR A 50 4.470 10.785 -0.540 1.00 0.54 H new ATOM 0 HG22 THR A 50 3.464 9.417 -0.009 1.00 0.54 H new ATOM 0 HG23 THR A 50 5.112 9.127 -0.616 1.00 0.54 H new ATOM 706 N GLN A 51 4.890 6.860 -3.726 1.00 0.39 N ATOM 707 CA GLN A 51 5.998 5.961 -3.932 1.00 0.42 C ATOM 708 C GLN A 51 7.046 6.588 -4.832 1.00 0.42 C ATOM 709 O GLN A 51 6.742 7.060 -5.927 1.00 0.58 O ATOM 710 CB GLN A 51 5.491 4.654 -4.526 1.00 0.57 C ATOM 711 CG GLN A 51 6.563 3.581 -4.618 1.00 0.66 C ATOM 712 CD GLN A 51 7.169 3.228 -3.270 1.00 1.01 C ATOM 713 OE1 GLN A 51 8.440 2.843 -3.275 1.00 2.08 O flip ATOM 714 NE2 GLN A 51 6.506 3.309 -2.238 1.00 0.74 N flip ATOM 0 H GLN A 51 4.412 7.147 -4.580 1.00 0.39 H new ATOM 0 HA GLN A 51 6.468 5.757 -2.970 1.00 0.42 H new ATOM 0 HB2 GLN A 51 4.666 4.283 -3.918 1.00 0.57 H new ATOM 0 HB3 GLN A 51 5.092 4.846 -5.522 1.00 0.57 H new ATOM 0 HG2 GLN A 51 6.133 2.683 -5.063 1.00 0.66 H new ATOM 0 HG3 GLN A 51 7.353 3.921 -5.287 1.00 0.66 H new ATOM 0 HE21 GLN A 51 5.532 3.609 -2.280 1.00 0.74 H new ATOM 0 HE22 GLN A 51 6.930 3.076 -1.340 1.00 0.74 H new ATOM 723 N ILE A 52 8.273 6.613 -4.341 1.00 0.43 N ATOM 724 CA ILE A 52 9.413 7.063 -5.121 1.00 0.50 C ATOM 725 C ILE A 52 9.631 6.124 -6.313 1.00 0.56 C ATOM 726 O ILE A 52 9.467 4.909 -6.176 1.00 0.65 O ATOM 727 CB ILE A 52 10.673 7.132 -4.220 1.00 0.63 C ATOM 728 CG1 ILE A 52 10.534 8.302 -3.238 1.00 0.72 C ATOM 729 CG2 ILE A 52 11.953 7.257 -5.034 1.00 0.85 C ATOM 730 CD1 ILE A 52 11.782 8.582 -2.425 1.00 0.95 C ATOM 0 H ILE A 52 8.507 6.322 -3.392 1.00 0.43 H new ATOM 0 HA ILE A 52 9.219 8.063 -5.509 1.00 0.50 H new ATOM 0 HB ILE A 52 10.746 6.197 -3.664 1.00 0.63 H new ATOM 0 HG12 ILE A 52 10.268 9.200 -3.796 1.00 0.72 H new ATOM 0 HG13 ILE A 52 9.709 8.094 -2.557 1.00 0.72 H new ATOM 0 HG21 ILE A 52 12.809 7.302 -4.361 1.00 0.85 H new ATOM 0 HG22 ILE A 52 12.053 6.393 -5.691 1.00 0.85 H new ATOM 0 HG23 ILE A 52 11.915 8.166 -5.634 1.00 0.85 H new ATOM 0 HD11 ILE A 52 11.599 9.423 -1.756 1.00 0.95 H new ATOM 0 HD12 ILE A 52 12.039 7.701 -1.838 1.00 0.95 H new ATOM 0 HD13 ILE A 52 12.606 8.824 -3.096 1.00 0.95 H new ATOM 742 N PRO A 53 9.958 6.700 -7.499 1.00 0.66 N ATOM 743 CA PRO A 53 10.151 5.971 -8.760 1.00 0.80 C ATOM 744 C PRO A 53 10.760 4.587 -8.586 1.00 0.82 C ATOM 745 O PRO A 53 11.867 4.440 -8.070 1.00 0.87 O ATOM 746 CB PRO A 53 11.110 6.881 -9.515 1.00 0.95 C ATOM 747 CG PRO A 53 10.745 8.261 -9.082 1.00 0.85 C ATOM 748 CD PRO A 53 10.142 8.148 -7.700 1.00 0.70 C ATOM 0 HA PRO A 53 9.204 5.776 -9.263 1.00 0.80 H new ATOM 0 HB2 PRO A 53 12.147 6.651 -9.272 1.00 0.95 H new ATOM 0 HB3 PRO A 53 11.002 6.763 -10.593 1.00 0.95 H new ATOM 0 HG2 PRO A 53 11.624 8.905 -9.067 1.00 0.85 H new ATOM 0 HG3 PRO A 53 10.034 8.708 -9.777 1.00 0.85 H new ATOM 0 HD2 PRO A 53 10.800 8.574 -6.943 1.00 0.70 H new ATOM 0 HD3 PRO A 53 9.194 8.682 -7.635 1.00 0.70 H new ATOM 756 N LEU A 54 10.021 3.586 -9.048 1.00 0.90 N ATOM 757 CA LEU A 54 10.353 2.188 -8.817 1.00 0.96 C ATOM 758 C LEU A 54 11.653 1.782 -9.503 1.00 0.90 C ATOM 759 O LEU A 54 11.778 1.882 -10.725 1.00 1.03 O ATOM 760 CB LEU A 54 9.222 1.295 -9.340 1.00 1.27 C ATOM 761 CG LEU A 54 7.807 1.689 -8.911 1.00 1.07 C ATOM 762 CD1 LEU A 54 6.781 0.756 -9.537 1.00 1.67 C ATOM 763 CD2 LEU A 54 7.682 1.675 -7.400 1.00 1.08 C ATOM 0 H LEU A 54 9.171 3.723 -9.596 1.00 0.90 H new ATOM 0 HA LEU A 54 10.481 2.061 -7.742 1.00 0.96 H new ATOM 0 HB2 LEU A 54 9.263 1.291 -10.429 1.00 1.27 H new ATOM 0 HB3 LEU A 54 9.410 0.273 -9.010 1.00 1.27 H new ATOM 0 HG LEU A 54 7.614 2.703 -9.262 1.00 1.07 H new ATOM 0 HD11 LEU A 54 5.780 1.051 -9.221 1.00 1.67 H new ATOM 0 HD12 LEU A 54 6.851 0.815 -10.623 1.00 1.67 H new ATOM 0 HD13 LEU A 54 6.976 -0.267 -9.216 1.00 1.67 H new ATOM 0 HD21 LEU A 54 6.668 1.958 -7.116 1.00 1.08 H new ATOM 0 HD22 LEU A 54 7.897 0.674 -7.026 1.00 1.08 H new ATOM 0 HD23 LEU A 54 8.390 2.383 -6.970 1.00 1.08 H new ATOM 775 N LEU A 55 12.620 1.345 -8.714 1.00 0.88 N ATOM 776 CA LEU A 55 13.785 0.667 -9.245 1.00 0.96 C ATOM 777 C LEU A 55 13.605 -0.834 -9.074 1.00 0.93 C ATOM 778 O LEU A 55 13.396 -1.322 -7.964 1.00 0.85 O ATOM 779 CB LEU A 55 15.057 1.133 -8.537 1.00 1.08 C ATOM 780 CG LEU A 55 15.428 2.602 -8.755 1.00 1.26 C ATOM 781 CD1 LEU A 55 16.702 2.944 -8.003 1.00 1.52 C ATOM 782 CD2 LEU A 55 15.585 2.901 -10.240 1.00 1.58 C ATOM 0 H LEU A 55 12.619 1.449 -7.699 1.00 0.88 H new ATOM 0 HA LEU A 55 13.886 0.907 -10.303 1.00 0.96 H new ATOM 0 HB2 LEU A 55 14.941 0.960 -7.467 1.00 1.08 H new ATOM 0 HB3 LEU A 55 15.888 0.512 -8.873 1.00 1.08 H new ATOM 0 HG LEU A 55 14.621 3.223 -8.366 1.00 1.26 H new ATOM 0 HD11 LEU A 55 16.952 3.992 -8.168 1.00 1.52 H new ATOM 0 HD12 LEU A 55 16.553 2.770 -6.937 1.00 1.52 H new ATOM 0 HD13 LEU A 55 17.517 2.316 -8.363 1.00 1.52 H new ATOM 0 HD21 LEU A 55 15.849 3.950 -10.374 1.00 1.58 H new ATOM 0 HD22 LEU A 55 16.373 2.273 -10.656 1.00 1.58 H new ATOM 0 HD23 LEU A 55 14.646 2.694 -10.754 1.00 1.58 H new ATOM 794 N ILE A 56 13.672 -1.569 -10.172 1.00 1.10 N ATOM 795 CA ILE A 56 13.416 -2.999 -10.134 1.00 1.16 C ATOM 796 C ILE A 56 14.576 -3.722 -9.472 1.00 1.07 C ATOM 797 O ILE A 56 15.737 -3.522 -9.830 1.00 1.14 O ATOM 798 CB ILE A 56 13.190 -3.605 -11.536 1.00 1.45 C ATOM 799 CG1 ILE A 56 12.111 -2.842 -12.318 1.00 1.68 C ATOM 800 CG2 ILE A 56 12.804 -5.074 -11.420 1.00 1.58 C ATOM 801 CD1 ILE A 56 12.604 -1.579 -12.998 1.00 2.11 C ATOM 0 H ILE A 56 13.900 -1.201 -11.096 1.00 1.10 H new ATOM 0 HA ILE A 56 12.500 -3.132 -9.559 1.00 1.16 H new ATOM 0 HB ILE A 56 14.127 -3.518 -12.086 1.00 1.45 H new ATOM 0 HG12 ILE A 56 11.689 -3.506 -13.073 1.00 1.68 H new ATOM 0 HG13 ILE A 56 11.302 -2.581 -11.636 1.00 1.68 H new ATOM 0 HG21 ILE A 56 12.648 -5.489 -12.416 1.00 1.58 H new ATOM 0 HG22 ILE A 56 13.603 -5.622 -10.920 1.00 1.58 H new ATOM 0 HG23 ILE A 56 11.885 -5.164 -10.841 1.00 1.58 H new ATOM 0 HD11 ILE A 56 11.778 -1.104 -13.527 1.00 2.11 H new ATOM 0 HD12 ILE A 56 12.998 -0.892 -12.249 1.00 2.11 H new ATOM 0 HD13 ILE A 56 13.391 -1.832 -13.708 1.00 2.11 H new ATOM 813 N GLY A 57 14.254 -4.568 -8.519 1.00 1.03 N ATOM 814 CA GLY A 57 15.274 -5.251 -7.756 1.00 1.00 C ATOM 815 C GLY A 57 15.571 -4.542 -6.452 1.00 0.86 C ATOM 816 O GLY A 57 16.459 -4.948 -5.701 1.00 0.90 O ATOM 0 H GLY A 57 13.296 -4.799 -8.254 1.00 1.03 H new ATOM 0 HA2 GLY A 57 14.951 -6.271 -7.549 1.00 1.00 H new ATOM 0 HA3 GLY A 57 16.186 -5.319 -8.348 1.00 1.00 H new ATOM 820 N ILE A 58 14.830 -3.473 -6.188 1.00 0.77 N ATOM 821 CA ILE A 58 15.009 -2.690 -4.978 1.00 0.66 C ATOM 822 C ILE A 58 13.925 -2.985 -3.950 1.00 0.61 C ATOM 823 O ILE A 58 12.821 -3.419 -4.278 1.00 0.69 O ATOM 824 CB ILE A 58 15.056 -1.173 -5.301 1.00 0.67 C ATOM 825 CG1 ILE A 58 16.489 -0.659 -5.163 1.00 0.72 C ATOM 826 CG2 ILE A 58 14.105 -0.355 -4.426 1.00 0.60 C ATOM 827 CD1 ILE A 58 17.019 -0.709 -3.742 1.00 0.71 C ATOM 0 H ILE A 58 14.094 -3.128 -6.804 1.00 0.77 H new ATOM 0 HA ILE A 58 15.965 -2.981 -4.543 1.00 0.66 H new ATOM 0 HB ILE A 58 14.719 -1.047 -6.330 1.00 0.67 H new ATOM 0 HG12 ILE A 58 17.141 -1.250 -5.806 1.00 0.72 H new ATOM 0 HG13 ILE A 58 16.533 0.369 -5.522 1.00 0.72 H new ATOM 0 HG21 ILE A 58 14.179 0.699 -4.695 1.00 0.60 H new ATOM 0 HG22 ILE A 58 13.082 -0.698 -4.581 1.00 0.60 H new ATOM 0 HG23 ILE A 58 14.375 -0.482 -3.378 1.00 0.60 H new ATOM 0 HD11 ILE A 58 18.040 -0.329 -3.721 1.00 0.71 H new ATOM 0 HD12 ILE A 58 16.390 -0.095 -3.097 1.00 0.71 H new ATOM 0 HD13 ILE A 58 17.008 -1.739 -3.385 1.00 0.71 H new ATOM 839 N ALA A 59 14.286 -2.764 -2.703 1.00 0.57 N ATOM 840 CA ALA A 59 13.383 -2.900 -1.582 1.00 0.59 C ATOM 841 C ALA A 59 12.688 -1.570 -1.314 1.00 0.49 C ATOM 842 O ALA A 59 13.336 -0.529 -1.208 1.00 0.50 O ATOM 843 CB ALA A 59 14.182 -3.319 -0.370 1.00 0.68 C ATOM 0 H ALA A 59 15.229 -2.481 -2.437 1.00 0.57 H new ATOM 0 HA ALA A 59 12.624 -3.650 -1.803 1.00 0.59 H new ATOM 0 HB1 ALA A 59 13.516 -3.426 0.486 1.00 0.68 H new ATOM 0 HB2 ALA A 59 14.673 -4.272 -0.569 1.00 0.68 H new ATOM 0 HB3 ALA A 59 14.935 -2.562 -0.151 1.00 0.68 H new ATOM 849 N ILE A 60 11.365 -1.636 -1.191 1.00 0.46 N ATOM 850 CA ILE A 60 10.515 -0.461 -0.968 1.00 0.42 C ATOM 851 C ILE A 60 11.015 0.396 0.194 1.00 0.40 C ATOM 852 O ILE A 60 10.960 1.624 0.149 1.00 0.39 O ATOM 853 CB ILE A 60 9.070 -0.895 -0.653 1.00 0.53 C ATOM 854 CG1 ILE A 60 8.176 0.334 -0.456 1.00 0.61 C ATOM 855 CG2 ILE A 60 9.054 -1.796 0.582 1.00 0.62 C ATOM 856 CD1 ILE A 60 6.735 0.003 -0.147 1.00 0.69 C ATOM 0 H ILE A 60 10.845 -2.512 -1.243 1.00 0.46 H new ATOM 0 HA ILE A 60 10.550 0.127 -1.885 1.00 0.42 H new ATOM 0 HB ILE A 60 8.675 -1.463 -1.495 1.00 0.53 H new ATOM 0 HG12 ILE A 60 8.581 0.939 0.355 1.00 0.61 H new ATOM 0 HG13 ILE A 60 8.212 0.945 -1.358 1.00 0.61 H new ATOM 0 HG21 ILE A 60 8.029 -2.099 0.798 1.00 0.62 H new ATOM 0 HG22 ILE A 60 9.662 -2.681 0.395 1.00 0.62 H new ATOM 0 HG23 ILE A 60 9.459 -1.252 1.435 1.00 0.62 H new ATOM 0 HD11 ILE A 60 6.169 0.926 -0.022 1.00 0.69 H new ATOM 0 HD12 ILE A 60 6.310 -0.575 -0.968 1.00 0.69 H new ATOM 0 HD13 ILE A 60 6.685 -0.581 0.772 1.00 0.69 H new ATOM 868 N GLU A 61 11.499 -0.280 1.221 1.00 0.49 N ATOM 869 CA GLU A 61 11.932 0.348 2.453 1.00 0.60 C ATOM 870 C GLU A 61 13.104 1.292 2.204 1.00 0.58 C ATOM 871 O GLU A 61 13.220 2.341 2.838 1.00 0.71 O ATOM 872 CB GLU A 61 12.341 -0.750 3.419 1.00 0.83 C ATOM 873 CG GLU A 61 11.211 -1.671 3.833 1.00 0.73 C ATOM 874 CD GLU A 61 11.699 -3.089 4.022 1.00 1.47 C ATOM 875 OE1 GLU A 61 12.007 -3.770 3.022 1.00 2.20 O ATOM 876 OE2 GLU A 61 11.741 -3.543 5.181 1.00 1.82 O ATOM 0 H GLU A 61 11.603 -1.295 1.221 1.00 0.49 H new ATOM 0 HA GLU A 61 11.117 0.941 2.869 1.00 0.60 H new ATOM 0 HB2 GLU A 61 13.130 -1.346 2.960 1.00 0.83 H new ATOM 0 HB3 GLU A 61 12.766 -0.292 4.312 1.00 0.83 H new ATOM 0 HG2 GLU A 61 10.767 -1.310 4.761 1.00 0.73 H new ATOM 0 HG3 GLU A 61 10.427 -1.652 3.076 1.00 0.73 H new ATOM 883 N ASP A 62 13.964 0.913 1.271 1.00 0.54 N ATOM 884 CA ASP A 62 15.137 1.711 0.949 1.00 0.60 C ATOM 885 C ASP A 62 14.822 2.660 -0.199 1.00 0.51 C ATOM 886 O ASP A 62 15.475 3.689 -0.370 1.00 0.65 O ATOM 887 CB ASP A 62 16.309 0.800 0.577 1.00 0.75 C ATOM 888 CG ASP A 62 17.623 1.547 0.475 1.00 1.16 C ATOM 889 OD1 ASP A 62 18.231 1.848 1.523 1.00 1.22 O ATOM 890 OD2 ASP A 62 18.050 1.850 -0.660 1.00 1.98 O ATOM 0 H ASP A 62 13.872 0.057 0.723 1.00 0.54 H new ATOM 0 HA ASP A 62 15.416 2.298 1.824 1.00 0.60 H new ATOM 0 HB2 ASP A 62 16.402 0.011 1.324 1.00 0.75 H new ATOM 0 HB3 ASP A 62 16.098 0.314 -0.375 1.00 0.75 H new ATOM 895 N GLU A 63 13.801 2.306 -0.971 1.00 0.40 N ATOM 896 CA GLU A 63 13.379 3.099 -2.115 1.00 0.40 C ATOM 897 C GLU A 63 12.767 4.421 -1.666 1.00 0.34 C ATOM 898 O GLU A 63 13.029 5.472 -2.250 1.00 0.42 O ATOM 899 CB GLU A 63 12.351 2.316 -2.940 1.00 0.43 C ATOM 900 CG GLU A 63 11.968 2.986 -4.248 1.00 0.64 C ATOM 901 CD GLU A 63 13.133 3.128 -5.205 1.00 1.40 C ATOM 902 OE1 GLU A 63 13.889 4.109 -5.077 1.00 2.09 O ATOM 903 OE2 GLU A 63 13.291 2.257 -6.093 1.00 1.68 O ATOM 0 H GLU A 63 13.245 1.464 -0.821 1.00 0.40 H new ATOM 0 HA GLU A 63 14.257 3.311 -2.725 1.00 0.40 H new ATOM 0 HB2 GLU A 63 12.752 1.325 -3.155 1.00 0.43 H new ATOM 0 HB3 GLU A 63 11.452 2.173 -2.340 1.00 0.43 H new ATOM 0 HG2 GLU A 63 11.179 2.407 -4.729 1.00 0.64 H new ATOM 0 HG3 GLU A 63 11.556 3.973 -4.037 1.00 0.64 H new ATOM 910 N CYS A 64 11.968 4.373 -0.615 1.00 0.29 N ATOM 911 CA CYS A 64 11.231 5.545 -0.189 1.00 0.32 C ATOM 912 C CYS A 64 11.695 6.023 1.181 1.00 0.40 C ATOM 913 O CYS A 64 12.427 5.323 1.883 1.00 0.60 O ATOM 914 CB CYS A 64 9.738 5.240 -0.150 1.00 0.33 C ATOM 915 SG CYS A 64 9.195 4.394 1.371 1.00 0.47 S ATOM 0 H CYS A 64 11.815 3.541 -0.046 1.00 0.29 H new ATOM 0 HA CYS A 64 11.421 6.340 -0.910 1.00 0.32 H new ATOM 0 HB2 CYS A 64 9.184 6.173 -0.252 1.00 0.33 H new ATOM 0 HB3 CYS A 64 9.481 4.621 -1.010 1.00 0.33 H new ATOM 920 N LYS A 65 11.266 7.224 1.551 1.00 0.43 N ATOM 921 CA LYS A 65 11.585 7.790 2.853 1.00 0.51 C ATOM 922 C LYS A 65 10.307 8.117 3.614 1.00 0.45 C ATOM 923 O LYS A 65 10.194 9.164 4.255 1.00 0.60 O ATOM 924 CB LYS A 65 12.442 9.047 2.699 1.00 0.69 C ATOM 925 CG LYS A 65 13.804 8.784 2.081 1.00 1.41 C ATOM 926 CD LYS A 65 14.581 7.751 2.880 1.00 1.33 C ATOM 927 CE LYS A 65 16.019 7.646 2.401 1.00 1.77 C ATOM 928 NZ LYS A 65 16.808 6.685 3.215 1.00 2.32 N ATOM 0 H LYS A 65 10.692 7.827 0.962 1.00 0.43 H new ATOM 0 HA LYS A 65 12.153 7.051 3.418 1.00 0.51 H new ATOM 0 HB2 LYS A 65 11.906 9.768 2.082 1.00 0.69 H new ATOM 0 HB3 LYS A 65 12.579 9.505 3.679 1.00 0.69 H new ATOM 0 HG2 LYS A 65 13.680 8.436 1.056 1.00 1.41 H new ATOM 0 HG3 LYS A 65 14.371 9.714 2.035 1.00 1.41 H new ATOM 0 HD2 LYS A 65 14.567 8.020 3.936 1.00 1.33 H new ATOM 0 HD3 LYS A 65 14.095 6.780 2.792 1.00 1.33 H new ATOM 0 HE2 LYS A 65 16.031 7.333 1.357 1.00 1.77 H new ATOM 0 HE3 LYS A 65 16.488 8.629 2.444 1.00 1.77 H new ATOM 0 HZ1 LYS A 65 17.783 6.643 2.855 1.00 2.32 H new ATOM 0 HZ2 LYS A 65 16.818 6.997 4.207 1.00 2.32 H new ATOM 0 HZ3 LYS A 65 16.376 5.741 3.153 1.00 2.32 H new ATOM 942 N ASN A 66 9.344 7.214 3.524 1.00 0.35 N ATOM 943 CA ASN A 66 8.063 7.375 4.201 1.00 0.30 C ATOM 944 C ASN A 66 7.714 6.097 4.946 1.00 0.29 C ATOM 945 O ASN A 66 8.551 5.202 5.062 1.00 0.41 O ATOM 946 CB ASN A 66 6.953 7.738 3.208 1.00 0.36 C ATOM 947 CG ASN A 66 7.069 9.158 2.690 1.00 0.59 C ATOM 948 OD1 ASN A 66 6.604 10.102 3.327 1.00 1.06 O ATOM 949 ND2 ASN A 66 7.662 9.318 1.519 1.00 1.02 N ATOM 0 H ASN A 66 9.425 6.353 2.983 1.00 0.35 H new ATOM 0 HA ASN A 66 8.149 8.195 4.914 1.00 0.30 H new ATOM 0 HB2 ASN A 66 6.984 7.046 2.367 1.00 0.36 H new ATOM 0 HB3 ASN A 66 5.984 7.610 3.691 1.00 0.36 H new ATOM 0 HD21 ASN A 66 7.746 10.250 1.113 1.00 1.02 H new ATOM 0 HD22 ASN A 66 8.035 8.509 1.022 1.00 1.02 H new ATOM 956 N THR A 67 6.490 6.000 5.444 1.00 0.28 N ATOM 957 CA THR A 67 6.096 4.852 6.235 1.00 0.27 C ATOM 958 C THR A 67 5.678 3.693 5.339 1.00 0.25 C ATOM 959 O THR A 67 4.831 3.847 4.459 1.00 0.26 O ATOM 960 CB THR A 67 4.949 5.204 7.199 1.00 0.29 C ATOM 961 OG1 THR A 67 5.252 6.429 7.881 1.00 0.34 O ATOM 962 CG2 THR A 67 4.748 4.092 8.217 1.00 0.31 C ATOM 0 H THR A 67 5.759 6.700 5.314 1.00 0.28 H new ATOM 0 HA THR A 67 6.962 4.550 6.823 1.00 0.27 H new ATOM 0 HB THR A 67 4.032 5.322 6.622 1.00 0.29 H new ATOM 0 HG1 THR A 67 4.520 6.652 8.493 1.00 0.34 H new ATOM 0 HG21 THR A 67 3.933 4.358 8.890 1.00 0.31 H new ATOM 0 HG22 THR A 67 4.503 3.165 7.699 1.00 0.31 H new ATOM 0 HG23 THR A 67 5.664 3.955 8.792 1.00 0.31 H new ATOM 970 N PRO A 68 6.277 2.521 5.558 1.00 0.28 N ATOM 971 CA PRO A 68 5.991 1.334 4.772 1.00 0.30 C ATOM 972 C PRO A 68 4.698 0.671 5.223 1.00 0.25 C ATOM 973 O PRO A 68 4.553 0.282 6.382 1.00 0.28 O ATOM 974 CB PRO A 68 7.193 0.429 5.043 1.00 0.38 C ATOM 975 CG PRO A 68 7.717 0.847 6.379 1.00 0.45 C ATOM 976 CD PRO A 68 7.260 2.264 6.620 1.00 0.38 C ATOM 0 HA PRO A 68 5.852 1.553 3.713 1.00 0.30 H new ATOM 0 HB2 PRO A 68 6.900 -0.621 5.048 1.00 0.38 H new ATOM 0 HB3 PRO A 68 7.953 0.544 4.270 1.00 0.38 H new ATOM 0 HG2 PRO A 68 7.345 0.185 7.161 1.00 0.45 H new ATOM 0 HG3 PRO A 68 8.805 0.786 6.401 1.00 0.45 H new ATOM 0 HD2 PRO A 68 6.814 2.374 7.608 1.00 0.38 H new ATOM 0 HD3 PRO A 68 8.094 2.964 6.567 1.00 0.38 H new ATOM 984 N THR A 69 3.747 0.572 4.319 1.00 0.23 N ATOM 985 CA THR A 69 2.474 -0.033 4.636 1.00 0.21 C ATOM 986 C THR A 69 2.139 -1.105 3.609 1.00 0.23 C ATOM 987 O THR A 69 2.581 -1.032 2.464 1.00 0.29 O ATOM 988 CB THR A 69 1.341 1.017 4.670 1.00 0.24 C ATOM 989 OG1 THR A 69 1.116 1.543 3.361 1.00 0.31 O ATOM 990 CG2 THR A 69 1.669 2.171 5.608 1.00 0.30 C ATOM 0 H THR A 69 3.833 0.903 3.358 1.00 0.23 H new ATOM 0 HA THR A 69 2.556 -0.480 5.627 1.00 0.21 H new ATOM 0 HB THR A 69 0.446 0.512 5.035 1.00 0.24 H new ATOM 0 HG1 THR A 69 1.961 1.559 2.865 1.00 0.31 H new ATOM 0 HG21 THR A 69 0.848 2.888 5.604 1.00 0.30 H new ATOM 0 HG22 THR A 69 1.812 1.789 6.619 1.00 0.30 H new ATOM 0 HG23 THR A 69 2.582 2.663 5.274 1.00 0.30 H new ATOM 998 N CYS A 70 1.388 -2.108 4.020 1.00 0.23 N ATOM 999 CA CYS A 70 0.934 -3.135 3.098 1.00 0.27 C ATOM 1000 C CYS A 70 -0.573 -3.069 2.943 1.00 0.22 C ATOM 1001 O CYS A 70 -1.322 -3.213 3.910 1.00 0.27 O ATOM 1002 CB CYS A 70 1.400 -4.510 3.560 1.00 0.38 C ATOM 1003 SG CYS A 70 3.191 -4.726 3.341 1.00 1.26 S ATOM 0 H CYS A 70 1.079 -2.235 4.984 1.00 0.23 H new ATOM 0 HA CYS A 70 1.375 -2.956 2.117 1.00 0.27 H new ATOM 0 HB2 CYS A 70 1.143 -4.646 4.611 1.00 0.38 H new ATOM 0 HB3 CYS A 70 0.870 -5.280 3.000 1.00 0.38 H new ATOM 1008 N CYS A 71 -0.999 -2.830 1.717 1.00 0.21 N ATOM 1009 CA CYS A 71 -2.391 -2.558 1.409 1.00 0.19 C ATOM 1010 C CYS A 71 -3.101 -3.805 0.924 1.00 0.21 C ATOM 1011 O CYS A 71 -2.503 -4.696 0.317 1.00 0.28 O ATOM 1012 CB CYS A 71 -2.462 -1.470 0.336 1.00 0.22 C ATOM 1013 SG CYS A 71 -1.466 0.006 0.712 1.00 0.29 S ATOM 0 H CYS A 71 -0.386 -2.819 0.902 1.00 0.21 H new ATOM 0 HA CYS A 71 -2.890 -2.222 2.318 1.00 0.19 H new ATOM 0 HB2 CYS A 71 -2.129 -1.888 -0.614 1.00 0.22 H new ATOM 0 HB3 CYS A 71 -3.502 -1.170 0.205 1.00 0.22 H new ATOM 1018 N GLU A 72 -4.384 -3.854 1.217 1.00 0.22 N ATOM 1019 CA GLU A 72 -5.244 -4.921 0.762 1.00 0.24 C ATOM 1020 C GLU A 72 -5.753 -4.609 -0.640 1.00 0.25 C ATOM 1021 O GLU A 72 -6.248 -5.483 -1.353 1.00 0.37 O ATOM 1022 CB GLU A 72 -6.396 -5.091 1.742 1.00 0.27 C ATOM 1023 CG GLU A 72 -5.979 -5.743 3.041 1.00 1.10 C ATOM 1024 CD GLU A 72 -7.074 -6.593 3.642 1.00 1.22 C ATOM 1025 OE1 GLU A 72 -8.040 -6.029 4.195 1.00 1.53 O ATOM 1026 OE2 GLU A 72 -6.974 -7.836 3.566 1.00 1.37 O ATOM 0 H GLU A 72 -4.860 -3.150 1.781 1.00 0.22 H new ATOM 0 HA GLU A 72 -4.687 -5.857 0.718 1.00 0.24 H new ATOM 0 HB2 GLU A 72 -6.830 -4.114 1.956 1.00 0.27 H new ATOM 0 HB3 GLU A 72 -7.177 -5.692 1.275 1.00 0.27 H new ATOM 0 HG2 GLU A 72 -5.098 -6.361 2.867 1.00 1.10 H new ATOM 0 HG3 GLU A 72 -5.690 -4.971 3.754 1.00 1.10 H new ATOM 1033 N ASP A 73 -5.621 -3.342 -1.014 1.00 0.21 N ATOM 1034 CA ASP A 73 -5.929 -2.867 -2.359 1.00 0.24 C ATOM 1035 C ASP A 73 -5.379 -1.459 -2.505 1.00 0.22 C ATOM 1036 O ASP A 73 -5.168 -0.782 -1.503 1.00 0.19 O ATOM 1037 CB ASP A 73 -7.437 -2.867 -2.612 1.00 0.29 C ATOM 1038 CG ASP A 73 -7.779 -2.630 -4.068 1.00 0.79 C ATOM 1039 OD1 ASP A 73 -8.937 -2.291 -4.358 1.00 1.26 O ATOM 1040 OD2 ASP A 73 -6.892 -2.803 -4.931 1.00 1.03 O ATOM 0 H ASP A 73 -5.294 -2.608 -0.386 1.00 0.21 H new ATOM 0 HA ASP A 73 -5.472 -3.533 -3.090 1.00 0.24 H new ATOM 0 HB2 ASP A 73 -7.856 -3.822 -2.294 1.00 0.29 H new ATOM 0 HB3 ASP A 73 -7.905 -2.095 -2.001 1.00 0.29 H new ATOM 1045 N VAL A 74 -5.109 -1.021 -3.728 1.00 0.28 N ATOM 1046 CA VAL A 74 -4.604 0.332 -3.946 1.00 0.30 C ATOM 1047 C VAL A 74 -5.181 0.919 -5.231 1.00 0.43 C ATOM 1048 O VAL A 74 -5.250 0.241 -6.257 1.00 0.68 O ATOM 1049 CB VAL A 74 -3.054 0.399 -4.019 1.00 0.38 C ATOM 1050 CG1 VAL A 74 -2.564 1.736 -3.497 1.00 0.81 C ATOM 1051 CG2 VAL A 74 -2.394 -0.734 -3.249 1.00 1.07 C ATOM 0 H VAL A 74 -5.229 -1.574 -4.577 1.00 0.28 H new ATOM 0 HA VAL A 74 -4.924 0.914 -3.082 1.00 0.30 H new ATOM 0 HB VAL A 74 -2.773 0.290 -5.066 1.00 0.38 H new ATOM 0 HG11 VAL A 74 -1.476 1.772 -3.553 1.00 0.81 H new ATOM 0 HG12 VAL A 74 -2.985 2.539 -4.102 1.00 0.81 H new ATOM 0 HG13 VAL A 74 -2.878 1.859 -2.461 1.00 0.81 H new ATOM 0 HG21 VAL A 74 -1.311 -0.645 -3.329 1.00 1.07 H new ATOM 0 HG22 VAL A 74 -2.686 -0.680 -2.200 1.00 1.07 H new ATOM 0 HG23 VAL A 74 -2.711 -1.690 -3.665 1.00 1.07 H new ATOM 1061 N GLU A 75 -5.604 2.174 -5.162 1.00 0.33 N ATOM 1062 CA GLU A 75 -6.145 2.884 -6.309 1.00 0.46 C ATOM 1063 C GLU A 75 -5.063 3.764 -6.938 1.00 0.50 C ATOM 1064 O GLU A 75 -4.083 4.129 -6.273 1.00 0.45 O ATOM 1065 CB GLU A 75 -7.349 3.723 -5.862 1.00 0.54 C ATOM 1066 CG GLU A 75 -8.007 4.534 -6.967 1.00 0.98 C ATOM 1067 CD GLU A 75 -8.461 3.684 -8.136 1.00 1.41 C ATOM 1068 OE1 GLU A 75 -7.705 3.556 -9.117 1.00 1.87 O ATOM 1069 OE2 GLU A 75 -9.577 3.127 -8.074 1.00 1.85 O ATOM 0 H GLU A 75 -5.581 2.728 -4.306 1.00 0.33 H new ATOM 0 HA GLU A 75 -6.477 2.170 -7.063 1.00 0.46 H new ATOM 0 HB2 GLU A 75 -8.095 3.059 -5.425 1.00 0.54 H new ATOM 0 HB3 GLU A 75 -7.027 4.403 -5.074 1.00 0.54 H new ATOM 0 HG2 GLU A 75 -8.865 5.066 -6.557 1.00 0.98 H new ATOM 0 HG3 GLU A 75 -7.305 5.288 -7.324 1.00 0.98 H new ATOM 1076 N ASP A 76 -5.250 4.098 -8.216 1.00 0.61 N ATOM 1077 CA ASP A 76 -4.279 4.870 -8.990 1.00 0.65 C ATOM 1078 C ASP A 76 -2.965 4.112 -9.076 1.00 0.67 C ATOM 1079 O ASP A 76 -2.945 2.883 -9.021 1.00 0.69 O ATOM 1080 CB ASP A 76 -4.046 6.262 -8.380 1.00 0.61 C ATOM 1081 CG ASP A 76 -5.296 7.114 -8.346 1.00 1.10 C ATOM 1082 OD1 ASP A 76 -5.726 7.504 -7.240 1.00 1.94 O ATOM 1083 OD2 ASP A 76 -5.867 7.380 -9.424 1.00 1.15 O ATOM 0 H ASP A 76 -6.083 3.839 -8.745 1.00 0.61 H new ATOM 0 HA ASP A 76 -4.685 5.010 -9.992 1.00 0.65 H new ATOM 0 HB2 ASP A 76 -3.664 6.148 -7.366 1.00 0.61 H new ATOM 0 HB3 ASP A 76 -3.277 6.779 -8.954 1.00 0.61 H new ATOM 1088 N ASP A 77 -1.866 4.837 -9.207 1.00 0.70 N ATOM 1089 CA ASP A 77 -0.547 4.219 -9.186 1.00 0.77 C ATOM 1090 C ASP A 77 -0.090 3.992 -7.750 1.00 0.67 C ATOM 1091 O ASP A 77 1.102 3.865 -7.475 1.00 0.81 O ATOM 1092 CB ASP A 77 0.476 5.077 -9.932 1.00 0.89 C ATOM 1093 CG ASP A 77 0.189 5.164 -11.415 1.00 1.36 C ATOM 1094 OD1 ASP A 77 0.517 4.201 -12.144 1.00 1.59 O ATOM 1095 OD2 ASP A 77 -0.361 6.196 -11.859 1.00 2.12 O ATOM 0 H ASP A 77 -1.859 5.850 -9.329 1.00 0.70 H new ATOM 0 HA ASP A 77 -0.620 3.257 -9.692 1.00 0.77 H new ATOM 0 HB2 ASP A 77 0.482 6.081 -9.507 1.00 0.89 H new ATOM 0 HB3 ASP A 77 1.472 4.661 -9.782 1.00 0.89 H new ATOM 1100 N GLY A 78 -1.049 3.942 -6.836 1.00 0.51 N ATOM 1101 CA GLY A 78 -0.735 3.707 -5.447 1.00 0.44 C ATOM 1102 C GLY A 78 -0.877 4.948 -4.594 1.00 0.33 C ATOM 1103 O GLY A 78 -0.264 5.050 -3.539 1.00 0.35 O ATOM 0 H GLY A 78 -2.042 4.061 -7.036 1.00 0.51 H new ATOM 0 HA2 GLY A 78 -1.391 2.928 -5.058 1.00 0.44 H new ATOM 0 HA3 GLY A 78 0.286 3.333 -5.369 1.00 0.44 H new ATOM 1107 N LEU A 79 -1.672 5.904 -5.057 1.00 0.27 N ATOM 1108 CA LEU A 79 -1.882 7.144 -4.325 1.00 0.22 C ATOM 1109 C LEU A 79 -2.894 6.964 -3.203 1.00 0.19 C ATOM 1110 O LEU A 79 -2.868 7.691 -2.215 1.00 0.22 O ATOM 1111 CB LEU A 79 -2.372 8.242 -5.268 1.00 0.26 C ATOM 1112 CG LEU A 79 -1.359 8.779 -6.288 1.00 0.32 C ATOM 1113 CD1 LEU A 79 -0.232 9.515 -5.588 1.00 1.10 C ATOM 1114 CD2 LEU A 79 -0.794 7.679 -7.174 1.00 0.94 C ATOM 0 H LEU A 79 -2.182 5.843 -5.938 1.00 0.27 H new ATOM 0 HA LEU A 79 -0.925 7.431 -3.890 1.00 0.22 H new ATOM 0 HB2 LEU A 79 -3.235 7.861 -5.814 1.00 0.26 H new ATOM 0 HB3 LEU A 79 -2.722 9.079 -4.663 1.00 0.26 H new ATOM 0 HG LEU A 79 -1.897 9.475 -6.932 1.00 0.32 H new ATOM 0 HD11 LEU A 79 0.475 9.888 -6.329 1.00 1.10 H new ATOM 0 HD12 LEU A 79 -0.640 10.353 -5.023 1.00 1.10 H new ATOM 0 HD13 LEU A 79 0.280 8.834 -4.908 1.00 1.10 H new ATOM 0 HD21 LEU A 79 -0.082 8.109 -7.879 1.00 0.94 H new ATOM 0 HD22 LEU A 79 -0.289 6.937 -6.555 1.00 0.94 H new ATOM 0 HD23 LEU A 79 -1.605 7.202 -7.724 1.00 0.94 H new ATOM 1126 N VAL A 80 -3.791 6.007 -3.367 1.00 0.19 N ATOM 1127 CA VAL A 80 -4.820 5.750 -2.368 1.00 0.20 C ATOM 1128 C VAL A 80 -4.864 4.271 -2.040 1.00 0.20 C ATOM 1129 O VAL A 80 -5.232 3.457 -2.882 1.00 0.27 O ATOM 1130 CB VAL A 80 -6.218 6.200 -2.851 1.00 0.27 C ATOM 1131 CG1 VAL A 80 -7.285 5.850 -1.823 1.00 0.28 C ATOM 1132 CG2 VAL A 80 -6.235 7.690 -3.148 1.00 0.33 C ATOM 0 H VAL A 80 -3.830 5.394 -4.181 1.00 0.19 H new ATOM 0 HA VAL A 80 -4.562 6.327 -1.480 1.00 0.20 H new ATOM 0 HB VAL A 80 -6.442 5.665 -3.774 1.00 0.27 H new ATOM 0 HG11 VAL A 80 -8.260 6.176 -2.185 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -7.299 4.772 -1.666 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -7.061 6.351 -0.881 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -7.229 7.982 -3.486 1.00 0.33 H new ATOM 0 HG22 VAL A 80 -5.982 8.244 -2.244 1.00 0.33 H new ATOM 0 HG23 VAL A 80 -5.506 7.914 -3.927 1.00 0.33 H new ATOM 1142 N GLY A 81 -4.487 3.923 -0.826 1.00 0.18 N ATOM 1143 CA GLY A 81 -4.429 2.529 -0.457 1.00 0.21 C ATOM 1144 C GLY A 81 -5.545 2.128 0.479 1.00 0.20 C ATOM 1145 O GLY A 81 -5.956 2.902 1.343 1.00 0.26 O ATOM 0 H GLY A 81 -4.221 4.577 -0.090 1.00 0.18 H new ATOM 0 HA2 GLY A 81 -4.477 1.917 -1.357 1.00 0.21 H new ATOM 0 HA3 GLY A 81 -3.470 2.322 0.018 1.00 0.21 H new ATOM 1149 N ILE A 82 -6.035 0.913 0.294 1.00 0.18 N ATOM 1150 CA ILE A 82 -7.070 0.355 1.137 1.00 0.17 C ATOM 1151 C ILE A 82 -6.447 -0.610 2.123 1.00 0.17 C ATOM 1152 O ILE A 82 -5.794 -1.579 1.726 1.00 0.19 O ATOM 1153 CB ILE A 82 -8.154 -0.390 0.317 1.00 0.19 C ATOM 1154 CG1 ILE A 82 -9.147 0.591 -0.315 1.00 0.26 C ATOM 1155 CG2 ILE A 82 -8.888 -1.402 1.181 1.00 0.20 C ATOM 1156 CD1 ILE A 82 -8.534 1.480 -1.369 1.00 0.30 C ATOM 0 H ILE A 82 -5.723 0.287 -0.448 1.00 0.18 H new ATOM 0 HA ILE A 82 -7.553 1.182 1.657 1.00 0.17 H new ATOM 0 HB ILE A 82 -7.647 -0.924 -0.487 1.00 0.19 H new ATOM 0 HG12 ILE A 82 -9.967 0.028 -0.760 1.00 0.26 H new ATOM 0 HG13 ILE A 82 -9.577 1.215 0.469 1.00 0.26 H new ATOM 0 HG21 ILE A 82 -9.643 -1.911 0.583 1.00 0.20 H new ATOM 0 HG22 ILE A 82 -8.178 -2.133 1.568 1.00 0.20 H new ATOM 0 HG23 ILE A 82 -9.370 -0.889 2.013 1.00 0.20 H new ATOM 0 HD11 ILE A 82 -9.297 2.147 -1.771 1.00 0.30 H new ATOM 0 HD12 ILE A 82 -7.732 2.071 -0.925 1.00 0.30 H new ATOM 0 HD13 ILE A 82 -8.129 0.865 -2.173 1.00 0.30 H new ATOM 1168 N ASN A 83 -6.628 -0.321 3.398 1.00 0.18 N ATOM 1169 CA ASN A 83 -6.173 -1.200 4.467 1.00 0.21 C ATOM 1170 C ASN A 83 -4.662 -1.351 4.428 1.00 0.22 C ATOM 1171 O ASN A 83 -4.131 -2.460 4.478 1.00 0.29 O ATOM 1172 CB ASN A 83 -6.860 -2.571 4.372 1.00 0.23 C ATOM 1173 CG ASN A 83 -8.331 -2.495 4.733 1.00 0.28 C ATOM 1174 OD1 ASN A 83 -8.766 -1.574 5.426 1.00 0.34 O ATOM 1175 ND2 ASN A 83 -9.103 -3.475 4.297 1.00 0.29 N ATOM 0 H ASN A 83 -7.093 0.526 3.725 1.00 0.18 H new ATOM 0 HA ASN A 83 -6.446 -0.749 5.421 1.00 0.21 H new ATOM 0 HB2 ASN A 83 -6.755 -2.960 3.359 1.00 0.23 H new ATOM 0 HB3 ASN A 83 -6.359 -3.274 5.037 1.00 0.23 H new ATOM 0 HD21 ASN A 83 -10.095 -3.486 4.532 1.00 0.29 H new ATOM 0 HD22 ASN A 83 -8.706 -4.221 3.725 1.00 0.29 H new ATOM 1182 N CYS A 84 -3.978 -0.224 4.319 1.00 0.22 N ATOM 1183 CA CYS A 84 -2.526 -0.207 4.299 1.00 0.23 C ATOM 1184 C CYS A 84 -1.981 -0.184 5.718 1.00 0.25 C ATOM 1185 O CYS A 84 -1.844 0.877 6.329 1.00 0.33 O ATOM 1186 CB CYS A 84 -2.020 1.005 3.524 1.00 0.26 C ATOM 1187 SG CYS A 84 -2.702 1.145 1.844 1.00 0.81 S ATOM 0 H CYS A 84 -4.410 0.697 4.243 1.00 0.22 H new ATOM 0 HA CYS A 84 -2.175 -1.111 3.802 1.00 0.23 H new ATOM 0 HB2 CYS A 84 -2.266 1.909 4.082 1.00 0.26 H new ATOM 0 HB3 CYS A 84 -0.933 0.955 3.461 1.00 0.26 H new ATOM 1192 N THR A 85 -1.688 -1.358 6.244 1.00 0.25 N ATOM 1193 CA THR A 85 -1.173 -1.479 7.595 1.00 0.28 C ATOM 1194 C THR A 85 0.330 -1.219 7.614 1.00 0.24 C ATOM 1195 O THR A 85 1.073 -1.809 6.828 1.00 0.23 O ATOM 1196 CB THR A 85 -1.461 -2.879 8.164 1.00 0.36 C ATOM 1197 OG1 THR A 85 -2.833 -3.222 7.927 1.00 0.43 O ATOM 1198 CG2 THR A 85 -1.177 -2.928 9.658 1.00 0.44 C ATOM 0 H THR A 85 -1.798 -2.246 5.754 1.00 0.25 H new ATOM 0 HA THR A 85 -1.674 -0.737 8.216 1.00 0.28 H new ATOM 0 HB THR A 85 -0.808 -3.594 7.664 1.00 0.36 H new ATOM 0 HG1 THR A 85 -3.014 -4.115 8.289 1.00 0.43 H new ATOM 0 HG21 THR A 85 -1.388 -3.928 10.036 1.00 0.44 H new ATOM 0 HG22 THR A 85 -0.129 -2.686 9.837 1.00 0.44 H new ATOM 0 HG23 THR A 85 -1.809 -2.205 10.173 1.00 0.44 H new ATOM 1206 N PRO A 86 0.789 -0.307 8.488 1.00 0.26 N ATOM 1207 CA PRO A 86 2.213 0.007 8.633 1.00 0.28 C ATOM 1208 C PRO A 86 3.003 -1.194 9.135 1.00 0.33 C ATOM 1209 O PRO A 86 2.816 -1.651 10.262 1.00 0.39 O ATOM 1210 CB PRO A 86 2.232 1.141 9.667 1.00 0.37 C ATOM 1211 CG PRO A 86 0.841 1.671 9.676 1.00 0.35 C ATOM 1212 CD PRO A 86 -0.033 0.492 9.405 1.00 0.29 C ATOM 0 HA PRO A 86 2.675 0.284 7.685 1.00 0.28 H new ATOM 0 HB2 PRO A 86 2.522 0.774 10.652 1.00 0.37 H new ATOM 0 HB3 PRO A 86 2.948 1.915 9.392 1.00 0.37 H new ATOM 0 HG2 PRO A 86 0.600 2.126 10.637 1.00 0.35 H new ATOM 0 HG3 PRO A 86 0.709 2.441 8.916 1.00 0.35 H new ATOM 0 HD2 PRO A 86 -0.272 -0.055 10.317 1.00 0.29 H new ATOM 0 HD3 PRO A 86 -0.980 0.784 8.951 1.00 0.29 H new ATOM 1220 N ILE A 87 3.877 -1.699 8.287 1.00 0.37 N ATOM 1221 CA ILE A 87 4.636 -2.891 8.584 1.00 0.47 C ATOM 1222 C ILE A 87 5.945 -2.549 9.286 1.00 0.57 C ATOM 1223 O ILE A 87 6.531 -1.490 9.044 1.00 0.56 O ATOM 1224 CB ILE A 87 4.928 -3.678 7.296 1.00 0.47 C ATOM 1225 CG1 ILE A 87 5.383 -2.726 6.184 1.00 0.41 C ATOM 1226 CG2 ILE A 87 3.690 -4.457 6.879 1.00 0.53 C ATOM 1227 CD1 ILE A 87 6.002 -3.421 4.992 1.00 0.49 C ATOM 0 H ILE A 87 4.079 -1.292 7.374 1.00 0.37 H new ATOM 0 HA ILE A 87 4.036 -3.508 9.253 1.00 0.47 H new ATOM 0 HB ILE A 87 5.735 -4.387 7.481 1.00 0.47 H new ATOM 0 HG12 ILE A 87 4.526 -2.143 5.847 1.00 0.41 H new ATOM 0 HG13 ILE A 87 6.106 -2.022 6.596 1.00 0.41 H new ATOM 0 HG21 ILE A 87 3.901 -5.014 5.966 1.00 0.53 H new ATOM 0 HG22 ILE A 87 3.413 -5.152 7.672 1.00 0.53 H new ATOM 0 HG23 ILE A 87 2.867 -3.764 6.700 1.00 0.53 H new ATOM 0 HD11 ILE A 87 6.297 -2.678 4.251 1.00 0.49 H new ATOM 0 HD12 ILE A 87 6.880 -3.982 5.313 1.00 0.49 H new ATOM 0 HD13 ILE A 87 5.276 -4.104 4.552 1.00 0.49 H new ATOM 1239 N PRO A 88 6.399 -3.429 10.189 1.00 0.73 N ATOM 1240 CA PRO A 88 7.652 -3.253 10.918 1.00 0.86 C ATOM 1241 C PRO A 88 8.869 -3.499 10.039 1.00 0.92 C ATOM 1242 O PRO A 88 8.841 -4.335 9.136 1.00 0.96 O ATOM 1243 CB PRO A 88 7.583 -4.319 12.019 1.00 1.05 C ATOM 1244 CG PRO A 88 6.177 -4.792 12.016 1.00 1.04 C ATOM 1245 CD PRO A 88 5.738 -4.668 10.595 1.00 0.85 C ATOM 0 HA PRO A 88 7.759 -2.235 11.292 1.00 0.86 H new ATOM 0 HB2 PRO A 88 8.274 -5.138 11.818 1.00 1.05 H new ATOM 0 HB3 PRO A 88 7.856 -3.902 12.988 1.00 1.05 H new ATOM 0 HG2 PRO A 88 6.105 -5.822 12.364 1.00 1.04 H new ATOM 0 HG3 PRO A 88 5.555 -4.188 12.677 1.00 1.04 H new ATOM 0 HD2 PRO A 88 6.056 -5.519 9.992 1.00 0.85 H new ATOM 0 HD3 PRO A 88 4.654 -4.602 10.506 1.00 0.85 H new