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 6 SER OG : rot 176:sc= 1.19 USER MOD Set 1.2: A 10 SER OG : rot 180:sc= 0.0491 USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.036 (180deg=-0.294) USER MOD Single : A 8 THR OG1 : rot -48:sc= 0.398 USER MOD Single : A 12 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.7!) USER MOD Single : A 13 THR OG1 : rot -169:sc= 1.17 USER MOD Single : A 15 LYS NZ :NH3+ 175:sc=-0.00026 (180deg=-0.0447) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00717 USER MOD Single : A 22 ASN : amide:sc= -0.332 X(o=-0.33,f=-0.035) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.0329 (180deg=-0.227) USER MOD Single : A 24 LYS NZ :NH3+ -171:sc= -0.0321 (180deg=-0.152) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc=-0.00264 (180deg=-0.0756) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0383 USER MOD Single : A 44 GLN : amide:sc= -1.39! X(o=-1.4!,f=-1.2) USER MOD Single : A 48 GLN : amide:sc= -2.48! C(o=-2.5!,f=-5!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.934 X(o=-0.93,f=-1.2) USER MOD Single : A 65 LYS NZ :NH3+ -169:sc= -0.01 (180deg=-0.123) USER MOD Single : A 66 ASN : amide:sc=-0.00225 X(o=-0.0023,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -153:sc= -0.83! USER MOD Single : A 83 ASN : amide:sc= -0.753 K(o=-0.75,f=-2.9!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N TRP A 4 6.090 -5.860 -4.395 1.00 0.81 N ATOM 29 CA TRP A 4 7.114 -5.367 -3.488 1.00 0.60 C ATOM 30 C TRP A 4 7.675 -6.488 -2.630 1.00 0.62 C ATOM 31 O TRP A 4 7.086 -7.568 -2.526 1.00 0.74 O ATOM 32 CB TRP A 4 6.553 -4.267 -2.599 1.00 0.45 C ATOM 33 CG TRP A 4 6.314 -2.984 -3.324 1.00 0.38 C ATOM 34 CD1 TRP A 4 5.111 -2.427 -3.628 1.00 0.42 C ATOM 35 CD2 TRP A 4 7.311 -2.099 -3.844 1.00 0.36 C ATOM 36 NE1 TRP A 4 5.295 -1.234 -4.281 1.00 0.40 N ATOM 37 CE2 TRP A 4 6.638 -1.015 -4.434 1.00 0.37 C ATOM 38 CE3 TRP A 4 8.708 -2.114 -3.861 1.00 0.43 C ATOM 39 CZ2 TRP A 4 7.315 0.043 -5.034 1.00 0.45 C ATOM 40 CZ3 TRP A 4 9.378 -1.067 -4.460 1.00 0.52 C ATOM 41 CH2 TRP A 4 8.682 -0.002 -5.037 1.00 0.52 C ATOM 0 HA TRP A 4 7.924 -4.959 -4.093 1.00 0.60 H new ATOM 0 HB2 TRP A 4 5.615 -4.608 -2.160 1.00 0.45 H new ATOM 0 HB3 TRP A 4 7.244 -4.087 -1.776 1.00 0.45 H new ATOM 0 HD1 TRP A 4 4.151 -2.860 -3.390 1.00 0.42 H new ATOM 0 HE1 TRP A 4 4.552 -0.612 -4.600 1.00 0.40 H new ATOM 0 HE3 TRP A 4 9.254 -2.931 -3.413 1.00 0.43 H new ATOM 0 HZ2 TRP A 4 6.781 0.869 -5.480 1.00 0.45 H new ATOM 0 HZ3 TRP A 4 10.458 -1.071 -4.483 1.00 0.52 H new ATOM 0 HH2 TRP A 4 9.236 0.804 -5.496 1.00 0.52 H new ATOM 52 N GLU A 5 8.818 -6.217 -2.018 1.00 0.66 N ATOM 53 CA GLU A 5 9.526 -7.202 -1.222 1.00 0.73 C ATOM 54 C GLU A 5 8.785 -7.492 0.076 1.00 0.67 C ATOM 55 O GLU A 5 8.768 -6.672 0.996 1.00 0.78 O ATOM 56 CB GLU A 5 10.944 -6.708 -0.900 1.00 0.96 C ATOM 57 CG GLU A 5 11.843 -6.521 -2.115 1.00 1.49 C ATOM 58 CD GLU A 5 11.360 -5.431 -3.053 1.00 2.14 C ATOM 59 OE1 GLU A 5 10.802 -4.425 -2.565 1.00 2.65 O ATOM 60 OE2 GLU A 5 11.535 -5.585 -4.281 1.00 2.73 O ATOM 0 H GLU A 5 9.279 -5.308 -2.061 1.00 0.66 H new ATOM 0 HA GLU A 5 9.584 -8.121 -1.805 1.00 0.73 H new ATOM 0 HB2 GLU A 5 10.872 -5.759 -0.369 1.00 0.96 H new ATOM 0 HB3 GLU A 5 11.416 -7.418 -0.221 1.00 0.96 H new ATOM 0 HG2 GLU A 5 12.852 -6.282 -1.779 1.00 1.49 H new ATOM 0 HG3 GLU A 5 11.904 -7.462 -2.662 1.00 1.49 H new ATOM 67 N SER A 6 8.183 -8.664 0.139 1.00 0.74 N ATOM 68 CA SER A 6 7.535 -9.135 1.347 1.00 0.87 C ATOM 69 C SER A 6 8.322 -10.315 1.905 1.00 0.88 C ATOM 70 O SER A 6 7.782 -11.175 2.600 1.00 0.90 O ATOM 71 CB SER A 6 6.084 -9.527 1.060 1.00 1.16 C ATOM 72 OG SER A 6 5.400 -9.867 2.253 1.00 1.75 O ATOM 0 H SER A 6 8.130 -9.315 -0.644 1.00 0.74 H new ATOM 0 HA SER A 6 7.518 -8.336 2.088 1.00 0.87 H new ATOM 0 HB2 SER A 6 5.572 -8.701 0.567 1.00 1.16 H new ATOM 0 HB3 SER A 6 6.062 -10.372 0.372 1.00 1.16 H new ATOM 0 HG SER A 6 4.460 -10.053 2.049 1.00 1.75 H new ATOM 78 N LYS A 7 9.609 -10.332 1.582 1.00 0.95 N ATOM 79 CA LYS A 7 10.513 -11.411 1.961 1.00 1.09 C ATOM 80 C LYS A 7 10.503 -11.647 3.470 1.00 1.03 C ATOM 81 O LYS A 7 10.632 -12.781 3.929 1.00 1.09 O ATOM 82 CB LYS A 7 11.928 -11.077 1.460 1.00 1.37 C ATOM 83 CG LYS A 7 13.022 -12.031 1.920 1.00 1.65 C ATOM 84 CD LYS A 7 13.661 -11.575 3.225 1.00 2.11 C ATOM 85 CE LYS A 7 14.795 -12.497 3.645 1.00 2.79 C ATOM 86 NZ LYS A 7 15.890 -12.527 2.641 1.00 3.24 N ATOM 0 H LYS A 7 10.059 -9.591 1.045 1.00 0.95 H new ATOM 0 HA LYS A 7 10.174 -12.337 1.497 1.00 1.09 H new ATOM 0 HB2 LYS A 7 11.916 -11.062 0.370 1.00 1.37 H new ATOM 0 HB3 LYS A 7 12.184 -10.070 1.790 1.00 1.37 H new ATOM 0 HG2 LYS A 7 12.603 -13.029 2.050 1.00 1.65 H new ATOM 0 HG3 LYS A 7 13.787 -12.105 1.147 1.00 1.65 H new ATOM 0 HD2 LYS A 7 14.040 -10.560 3.110 1.00 2.11 H new ATOM 0 HD3 LYS A 7 12.905 -11.546 4.010 1.00 2.11 H new ATOM 0 HE2 LYS A 7 15.193 -12.168 4.605 1.00 2.79 H new ATOM 0 HE3 LYS A 7 14.408 -13.506 3.789 1.00 2.79 H new ATOM 0 HZ1 LYS A 7 16.739 -12.952 3.066 1.00 3.24 H new ATOM 0 HZ2 LYS A 7 15.593 -13.093 1.820 1.00 3.24 H new ATOM 0 HZ3 LYS A 7 16.105 -11.557 2.333 1.00 3.24 H new ATOM 100 N THR A 8 10.332 -10.581 4.237 1.00 1.01 N ATOM 101 CA THR A 8 10.353 -10.689 5.685 1.00 1.08 C ATOM 102 C THR A 8 8.976 -11.080 6.239 1.00 0.93 C ATOM 103 O THR A 8 8.783 -11.158 7.455 1.00 1.03 O ATOM 104 CB THR A 8 10.837 -9.371 6.336 1.00 1.25 C ATOM 105 OG1 THR A 8 11.125 -9.580 7.725 1.00 2.05 O ATOM 106 CG2 THR A 8 9.797 -8.270 6.191 1.00 1.66 C ATOM 0 H THR A 8 10.178 -9.637 3.882 1.00 1.01 H new ATOM 0 HA THR A 8 11.059 -11.480 5.939 1.00 1.08 H new ATOM 0 HB THR A 8 11.745 -9.059 5.819 1.00 1.25 H new ATOM 0 HG1 THR A 8 10.384 -10.065 8.143 1.00 2.05 H new ATOM 0 HG21 THR A 8 10.166 -7.357 6.658 1.00 1.66 H new ATOM 0 HG22 THR A 8 9.607 -8.086 5.134 1.00 1.66 H new ATOM 0 HG23 THR A 8 8.871 -8.578 6.677 1.00 1.66 H new ATOM 114 N GLY A 9 8.021 -11.333 5.347 1.00 0.79 N ATOM 115 CA GLY A 9 6.702 -11.757 5.783 1.00 0.79 C ATOM 116 C GLY A 9 5.833 -10.596 6.218 1.00 0.69 C ATOM 117 O GLY A 9 4.849 -10.783 6.934 1.00 0.88 O ATOM 0 H GLY A 9 8.136 -11.253 4.337 1.00 0.79 H new ATOM 0 HA2 GLY A 9 6.209 -12.291 4.971 1.00 0.79 H new ATOM 0 HA3 GLY A 9 6.805 -12.459 6.610 1.00 0.79 H new ATOM 121 N SER A 10 6.207 -9.396 5.804 1.00 0.61 N ATOM 122 CA SER A 10 5.540 -8.187 6.257 1.00 0.73 C ATOM 123 C SER A 10 4.128 -8.044 5.692 1.00 0.64 C ATOM 124 O SER A 10 3.237 -7.516 6.357 1.00 0.73 O ATOM 125 CB SER A 10 6.385 -6.977 5.866 1.00 0.96 C ATOM 126 OG SER A 10 6.908 -7.132 4.555 1.00 1.72 O ATOM 0 H SER A 10 6.974 -9.233 5.151 1.00 0.61 H new ATOM 0 HA SER A 10 5.438 -8.250 7.340 1.00 0.73 H new ATOM 0 HB2 SER A 10 5.779 -6.072 5.916 1.00 0.96 H new ATOM 0 HB3 SER A 10 7.202 -6.853 6.577 1.00 0.96 H new ATOM 0 HG SER A 10 7.445 -6.346 4.322 1.00 1.72 H new ATOM 132 N CYS A 11 3.914 -8.538 4.489 1.00 0.52 N ATOM 133 CA CYS A 11 2.638 -8.333 3.816 1.00 0.44 C ATOM 134 C CYS A 11 2.070 -9.646 3.291 1.00 0.41 C ATOM 135 O CYS A 11 2.806 -10.524 2.850 1.00 0.43 O ATOM 136 CB CYS A 11 2.824 -7.340 2.670 1.00 0.41 C ATOM 137 SG CYS A 11 1.269 -6.752 1.926 1.00 1.19 S ATOM 0 H CYS A 11 4.596 -9.079 3.958 1.00 0.52 H new ATOM 0 HA CYS A 11 1.926 -7.931 4.537 1.00 0.44 H new ATOM 0 HB2 CYS A 11 3.385 -6.481 3.037 1.00 0.41 H new ATOM 0 HB3 CYS A 11 3.430 -7.808 1.894 1.00 0.41 H new ATOM 142 N ASN A 12 0.751 -9.772 3.348 1.00 0.46 N ATOM 143 CA ASN A 12 0.078 -10.989 2.907 1.00 0.53 C ATOM 144 C ASN A 12 -0.313 -10.905 1.432 1.00 0.47 C ATOM 145 O ASN A 12 -0.455 -11.927 0.762 1.00 0.57 O ATOM 146 CB ASN A 12 -1.161 -11.266 3.769 1.00 0.69 C ATOM 147 CG ASN A 12 -2.223 -10.188 3.657 1.00 0.90 C ATOM 148 OD1 ASN A 12 -3.131 -10.279 2.834 1.00 1.66 O ATOM 149 ND2 ASN A 12 -2.120 -9.161 4.487 1.00 1.03 N ATOM 0 H ASN A 12 0.124 -9.046 3.695 1.00 0.46 H new ATOM 0 HA ASN A 12 0.780 -11.815 3.025 1.00 0.53 H new ATOM 0 HB2 ASN A 12 -1.592 -12.223 3.476 1.00 0.69 H new ATOM 0 HB3 ASN A 12 -0.856 -11.359 4.811 1.00 0.69 H new ATOM 0 HD21 ASN A 12 -2.809 -8.410 4.457 1.00 1.03 H new ATOM 0 HD22 ASN A 12 -1.351 -9.121 5.156 1.00 1.03 H new ATOM 156 N THR A 13 -0.481 -9.691 0.928 1.00 0.38 N ATOM 157 CA THR A 13 -0.913 -9.495 -0.450 1.00 0.37 C ATOM 158 C THR A 13 0.269 -9.208 -1.366 1.00 0.35 C ATOM 159 O THR A 13 0.256 -9.554 -2.548 1.00 0.44 O ATOM 160 CB THR A 13 -1.906 -8.324 -0.546 1.00 0.41 C ATOM 161 OG1 THR A 13 -1.303 -7.143 0.000 1.00 0.43 O ATOM 162 CG2 THR A 13 -3.192 -8.639 0.201 1.00 0.52 C ATOM 0 H THR A 13 -0.326 -8.829 1.450 1.00 0.38 H new ATOM 0 HA THR A 13 -1.397 -10.418 -0.769 1.00 0.37 H new ATOM 0 HB THR A 13 -2.153 -8.161 -1.595 1.00 0.41 H new ATOM 0 HG1 THR A 13 -1.984 -6.446 0.103 1.00 0.43 H new ATOM 0 HG21 THR A 13 -3.877 -7.795 0.118 1.00 0.52 H new ATOM 0 HG22 THR A 13 -3.655 -9.526 -0.230 1.00 0.52 H new ATOM 0 HG23 THR A 13 -2.967 -8.821 1.252 1.00 0.52 H new ATOM 170 N GLY A 14 1.293 -8.578 -0.810 1.00 0.29 N ATOM 171 CA GLY A 14 2.433 -8.172 -1.603 1.00 0.31 C ATOM 172 C GLY A 14 2.328 -6.721 -2.018 1.00 0.30 C ATOM 173 O GLY A 14 3.212 -6.188 -2.692 1.00 0.43 O ATOM 0 H GLY A 14 1.354 -8.340 0.180 1.00 0.29 H new ATOM 0 HA2 GLY A 14 3.348 -8.323 -1.031 1.00 0.31 H new ATOM 0 HA3 GLY A 14 2.504 -8.802 -2.490 1.00 0.31 H new ATOM 177 N LYS A 15 1.243 -6.079 -1.599 1.00 0.24 N ATOM 178 CA LYS A 15 1.011 -4.679 -1.917 1.00 0.25 C ATOM 179 C LYS A 15 1.578 -3.786 -0.824 1.00 0.24 C ATOM 180 O LYS A 15 0.884 -3.443 0.130 1.00 0.25 O ATOM 181 CB LYS A 15 -0.488 -4.404 -2.070 1.00 0.31 C ATOM 182 CG LYS A 15 -1.129 -5.089 -3.266 1.00 0.41 C ATOM 183 CD LYS A 15 -2.625 -4.826 -3.315 1.00 0.57 C ATOM 184 CE LYS A 15 -3.252 -5.346 -4.600 1.00 0.69 C ATOM 185 NZ LYS A 15 -3.059 -6.810 -4.769 1.00 1.64 N ATOM 0 H LYS A 15 0.509 -6.510 -1.036 1.00 0.24 H new ATOM 0 HA LYS A 15 1.513 -4.458 -2.859 1.00 0.25 H new ATOM 0 HB2 LYS A 15 -1.000 -4.727 -1.163 1.00 0.31 H new ATOM 0 HB3 LYS A 15 -0.642 -3.328 -2.156 1.00 0.31 H new ATOM 0 HG2 LYS A 15 -0.664 -4.732 -4.185 1.00 0.41 H new ATOM 0 HG3 LYS A 15 -0.948 -6.163 -3.214 1.00 0.41 H new ATOM 0 HD2 LYS A 15 -3.105 -5.301 -2.459 1.00 0.57 H new ATOM 0 HD3 LYS A 15 -2.808 -3.755 -3.230 1.00 0.57 H new ATOM 0 HE2 LYS A 15 -4.318 -5.120 -4.599 1.00 0.69 H new ATOM 0 HE3 LYS A 15 -2.816 -4.824 -5.452 1.00 0.69 H new ATOM 0 HZ1 LYS A 15 -3.574 -7.133 -5.613 1.00 1.64 H new ATOM 0 HZ2 LYS A 15 -2.046 -7.016 -4.882 1.00 1.64 H new ATOM 0 HZ3 LYS A 15 -3.422 -7.307 -3.931 1.00 1.64 H new ATOM 199 N LEU A 16 2.840 -3.425 -0.956 1.00 0.26 N ATOM 200 CA LEU A 16 3.460 -2.502 -0.029 1.00 0.30 C ATOM 201 C LEU A 16 3.428 -1.099 -0.606 1.00 0.33 C ATOM 202 O LEU A 16 3.413 -0.926 -1.822 1.00 0.55 O ATOM 203 CB LEU A 16 4.905 -2.910 0.274 1.00 0.35 C ATOM 204 CG LEU A 16 5.067 -4.132 1.180 1.00 0.34 C ATOM 205 CD1 LEU A 16 4.570 -5.380 0.488 1.00 0.29 C ATOM 206 CD2 LEU A 16 6.514 -4.298 1.610 1.00 0.43 C ATOM 0 H LEU A 16 3.456 -3.758 -1.698 1.00 0.26 H new ATOM 0 HA LEU A 16 2.899 -2.525 0.905 1.00 0.30 H new ATOM 0 HB2 LEU A 16 5.414 -3.109 -0.669 1.00 0.35 H new ATOM 0 HB3 LEU A 16 5.413 -2.065 0.738 1.00 0.35 H new ATOM 0 HG LEU A 16 4.463 -3.973 2.074 1.00 0.34 H new ATOM 0 HD11 LEU A 16 4.694 -6.237 1.150 1.00 0.29 H new ATOM 0 HD12 LEU A 16 3.515 -5.263 0.240 1.00 0.29 H new ATOM 0 HD13 LEU A 16 5.142 -5.541 -0.426 1.00 0.29 H new ATOM 0 HD21 LEU A 16 6.604 -5.173 2.253 1.00 0.43 H new ATOM 0 HD22 LEU A 16 7.143 -4.429 0.729 1.00 0.43 H new ATOM 0 HD23 LEU A 16 6.835 -3.411 2.157 1.00 0.43 H new ATOM 218 N ALA A 17 3.394 -0.103 0.254 1.00 0.27 N ATOM 219 CA ALA A 17 3.406 1.276 -0.196 1.00 0.27 C ATOM 220 C ALA A 17 3.843 2.207 0.924 1.00 0.24 C ATOM 221 O ALA A 17 3.552 1.961 2.100 1.00 0.28 O ATOM 222 CB ALA A 17 2.031 1.673 -0.718 1.00 0.29 C ATOM 0 H ALA A 17 3.358 -0.220 1.267 1.00 0.27 H new ATOM 0 HA ALA A 17 4.126 1.366 -1.009 1.00 0.27 H new ATOM 0 HB1 ALA A 17 2.054 2.710 -1.052 1.00 0.29 H new ATOM 0 HB2 ALA A 17 1.759 1.028 -1.554 1.00 0.29 H new ATOM 0 HB3 ALA A 17 1.294 1.565 0.078 1.00 0.29 H new ATOM 228 N CYS A 18 4.568 3.253 0.556 1.00 0.26 N ATOM 229 CA CYS A 18 4.933 4.299 1.501 1.00 0.26 C ATOM 230 C CYS A 18 3.768 5.253 1.692 1.00 0.24 C ATOM 231 O CYS A 18 3.569 6.179 0.904 1.00 0.32 O ATOM 232 CB CYS A 18 6.157 5.060 1.001 1.00 0.36 C ATOM 233 SG CYS A 18 7.732 4.479 1.703 1.00 0.74 S ATOM 0 H CYS A 18 4.916 3.400 -0.391 1.00 0.26 H new ATOM 0 HA CYS A 18 5.176 3.839 2.459 1.00 0.26 H new ATOM 0 HB2 CYS A 18 6.204 4.978 -0.085 1.00 0.36 H new ATOM 0 HB3 CYS A 18 6.035 6.117 1.236 1.00 0.36 H new ATOM 238 N CYS A 19 3.012 5.041 2.751 1.00 0.21 N ATOM 239 CA CYS A 19 1.776 5.774 2.954 1.00 0.21 C ATOM 240 C CYS A 19 1.885 6.693 4.158 1.00 0.23 C ATOM 241 O CYS A 19 2.753 6.509 5.014 1.00 0.30 O ATOM 242 CB CYS A 19 0.614 4.801 3.154 1.00 0.23 C ATOM 243 SG CYS A 19 0.324 3.668 1.755 1.00 0.50 S ATOM 0 H CYS A 19 3.231 4.367 3.485 1.00 0.21 H new ATOM 0 HA CYS A 19 1.591 6.381 2.067 1.00 0.21 H new ATOM 0 HB2 CYS A 19 0.802 4.210 4.050 1.00 0.23 H new ATOM 0 HB3 CYS A 19 -0.295 5.374 3.335 1.00 0.23 H new ATOM 248 N ASP A 20 1.009 7.685 4.220 1.00 0.23 N ATOM 249 CA ASP A 20 0.931 8.547 5.385 1.00 0.28 C ATOM 250 C ASP A 20 -0.329 8.241 6.162 1.00 0.28 C ATOM 251 O ASP A 20 -1.433 8.434 5.665 1.00 0.34 O ATOM 252 CB ASP A 20 0.975 10.032 5.008 1.00 0.37 C ATOM 253 CG ASP A 20 2.371 10.604 5.148 1.00 1.01 C ATOM 254 OD1 ASP A 20 2.745 11.473 4.333 1.00 1.65 O ATOM 255 OD2 ASP A 20 3.112 10.179 6.059 1.00 1.33 O ATOM 0 H ASP A 20 0.345 7.911 3.479 1.00 0.23 H new ATOM 0 HA ASP A 20 1.804 8.347 6.006 1.00 0.28 H new ATOM 0 HB2 ASP A 20 0.632 10.157 3.981 1.00 0.37 H new ATOM 0 HB3 ASP A 20 0.288 10.590 5.644 1.00 0.37 H new ATOM 260 N THR A 21 -0.162 7.768 7.382 1.00 0.31 N ATOM 261 CA THR A 21 -1.286 7.357 8.198 1.00 0.36 C ATOM 262 C THR A 21 -2.022 8.564 8.773 1.00 0.42 C ATOM 263 O THR A 21 -3.098 8.434 9.354 1.00 0.52 O ATOM 264 CB THR A 21 -0.821 6.428 9.330 1.00 0.41 C ATOM 265 OG1 THR A 21 0.306 7.008 10.003 1.00 0.41 O ATOM 266 CG2 THR A 21 -0.437 5.060 8.783 1.00 0.43 C ATOM 0 H THR A 21 0.747 7.659 7.831 1.00 0.31 H new ATOM 0 HA THR A 21 -1.979 6.811 7.558 1.00 0.36 H new ATOM 0 HB THR A 21 -1.645 6.304 10.033 1.00 0.41 H new ATOM 0 HG1 THR A 21 0.598 6.413 10.725 1.00 0.41 H new ATOM 0 HG21 THR A 21 -0.111 4.419 9.602 1.00 0.43 H new ATOM 0 HG22 THR A 21 -1.299 4.610 8.291 1.00 0.43 H new ATOM 0 HG23 THR A 21 0.374 5.170 8.064 1.00 0.43 H new ATOM 274 N ASN A 22 -1.436 9.740 8.597 1.00 0.43 N ATOM 275 CA ASN A 22 -2.064 10.985 9.015 1.00 0.56 C ATOM 276 C ASN A 22 -2.818 11.567 7.840 1.00 0.50 C ATOM 277 O ASN A 22 -3.670 12.443 7.981 1.00 0.63 O ATOM 278 CB ASN A 22 -1.005 11.973 9.506 1.00 0.70 C ATOM 279 CG ASN A 22 -0.131 12.521 8.389 1.00 1.35 C ATOM 280 OD1 ASN A 22 0.871 11.913 8.018 1.00 1.87 O ATOM 281 ND2 ASN A 22 -0.487 13.681 7.865 1.00 2.20 N ATOM 0 H ASN A 22 -0.520 9.858 8.164 1.00 0.43 H new ATOM 0 HA ASN A 22 -2.755 10.791 9.836 1.00 0.56 H new ATOM 0 HB2 ASN A 22 -1.499 12.803 10.012 1.00 0.70 H new ATOM 0 HB3 ASN A 22 -0.373 11.480 10.244 1.00 0.70 H new ATOM 0 HD21 ASN A 22 0.077 14.101 7.126 1.00 2.20 H new ATOM 0 HD22 ASN A 22 -1.326 14.156 8.199 1.00 2.20 H new ATOM 288 N LYS A 23 -2.483 11.047 6.678 1.00 0.40 N ATOM 289 CA LYS A 23 -3.069 11.479 5.426 1.00 0.39 C ATOM 290 C LYS A 23 -4.111 10.483 4.949 1.00 0.32 C ATOM 291 O LYS A 23 -3.786 9.372 4.552 1.00 0.39 O ATOM 292 CB LYS A 23 -1.971 11.633 4.375 1.00 0.47 C ATOM 293 CG LYS A 23 -1.069 12.835 4.599 1.00 0.95 C ATOM 294 CD LYS A 23 -0.115 13.049 3.441 1.00 1.53 C ATOM 295 CE LYS A 23 -0.853 13.555 2.217 1.00 1.84 C ATOM 296 NZ LYS A 23 -1.369 14.938 2.403 1.00 2.60 N ATOM 0 H LYS A 23 -1.790 10.306 6.575 1.00 0.40 H new ATOM 0 HA LYS A 23 -3.561 12.439 5.581 1.00 0.39 H new ATOM 0 HB2 LYS A 23 -1.361 10.730 4.366 1.00 0.47 H new ATOM 0 HB3 LYS A 23 -2.432 11.716 3.391 1.00 0.47 H new ATOM 0 HG2 LYS A 23 -1.680 13.727 4.736 1.00 0.95 H new ATOM 0 HG3 LYS A 23 -0.499 12.695 5.518 1.00 0.95 H new ATOM 0 HD2 LYS A 23 0.656 13.765 3.727 1.00 1.53 H new ATOM 0 HD3 LYS A 23 0.391 12.113 3.204 1.00 1.53 H new ATOM 0 HE2 LYS A 23 -0.185 13.531 1.356 1.00 1.84 H new ATOM 0 HE3 LYS A 23 -1.684 12.886 1.994 1.00 1.84 H new ATOM 0 HZ1 LYS A 23 -1.604 15.348 1.477 1.00 2.60 H new ATOM 0 HZ2 LYS A 23 -2.222 14.913 2.997 1.00 2.60 H new ATOM 0 HZ3 LYS A 23 -0.642 15.521 2.865 1.00 2.60 H new ATOM 310 N LYS A 24 -5.365 10.885 4.992 1.00 0.49 N ATOM 311 CA LYS A 24 -6.455 10.015 4.601 1.00 0.49 C ATOM 312 C LYS A 24 -6.975 10.380 3.214 1.00 0.45 C ATOM 313 O LYS A 24 -6.688 11.462 2.699 1.00 0.48 O ATOM 314 CB LYS A 24 -7.589 10.115 5.613 1.00 0.61 C ATOM 315 CG LYS A 24 -7.292 9.485 6.966 1.00 0.91 C ATOM 316 CD LYS A 24 -6.366 10.337 7.819 1.00 1.32 C ATOM 317 CE LYS A 24 -5.986 9.627 9.110 1.00 1.88 C ATOM 318 NZ LYS A 24 -7.176 9.264 9.926 1.00 2.17 N ATOM 0 H LYS A 24 -5.655 11.814 5.296 1.00 0.49 H new ATOM 0 HA LYS A 24 -6.079 8.992 4.573 1.00 0.49 H new ATOM 0 HB2 LYS A 24 -7.832 11.167 5.763 1.00 0.61 H new ATOM 0 HB3 LYS A 24 -8.475 9.640 5.193 1.00 0.61 H new ATOM 0 HG2 LYS A 24 -8.228 9.325 7.501 1.00 0.91 H new ATOM 0 HG3 LYS A 24 -6.840 8.505 6.814 1.00 0.91 H new ATOM 0 HD2 LYS A 24 -5.464 10.574 7.254 1.00 1.32 H new ATOM 0 HD3 LYS A 24 -6.853 11.283 8.053 1.00 1.32 H new ATOM 0 HE2 LYS A 24 -5.422 8.725 8.873 1.00 1.88 H new ATOM 0 HE3 LYS A 24 -5.329 10.270 9.696 1.00 1.88 H new ATOM 0 HZ1 LYS A 24 -6.867 8.923 10.859 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 -7.782 10.100 10.047 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 -7.712 8.514 9.444 1.00 2.17 H new ATOM 332 N VAL A 25 -7.727 9.466 2.618 1.00 0.46 N ATOM 333 CA VAL A 25 -8.379 9.703 1.333 1.00 0.50 C ATOM 334 C VAL A 25 -9.893 9.659 1.528 1.00 0.56 C ATOM 335 O VAL A 25 -10.391 8.964 2.412 1.00 0.57 O ATOM 336 CB VAL A 25 -7.964 8.658 0.269 1.00 0.47 C ATOM 337 CG1 VAL A 25 -8.512 9.021 -1.103 1.00 0.59 C ATOM 338 CG2 VAL A 25 -6.450 8.509 0.208 1.00 0.44 C ATOM 0 H VAL A 25 -7.904 8.540 3.008 1.00 0.46 H new ATOM 0 HA VAL A 25 -8.066 10.682 0.971 1.00 0.50 H new ATOM 0 HB VAL A 25 -8.393 7.702 0.567 1.00 0.47 H new ATOM 0 HG11 VAL A 25 -8.204 8.268 -1.829 1.00 0.59 H new ATOM 0 HG12 VAL A 25 -9.600 9.060 -1.061 1.00 0.59 H new ATOM 0 HG13 VAL A 25 -8.125 9.995 -1.403 1.00 0.59 H new ATOM 0 HG21 VAL A 25 -6.187 7.769 -0.548 1.00 0.44 H new ATOM 0 HG22 VAL A 25 -6.000 9.467 -0.051 1.00 0.44 H new ATOM 0 HG23 VAL A 25 -6.077 8.184 1.179 1.00 0.44 H new ATOM 348 N GLN A 26 -10.614 10.411 0.710 1.00 0.66 N ATOM 349 CA GLN A 26 -12.046 10.602 0.891 1.00 0.78 C ATOM 350 C GLN A 26 -12.866 9.467 0.281 1.00 0.75 C ATOM 351 O GLN A 26 -14.045 9.305 0.598 1.00 0.87 O ATOM 352 CB GLN A 26 -12.455 11.936 0.279 1.00 0.97 C ATOM 353 CG GLN A 26 -11.846 13.137 0.984 1.00 1.71 C ATOM 354 CD GLN A 26 -12.158 14.445 0.287 1.00 2.23 C ATOM 355 OE1 GLN A 26 -13.197 14.590 -0.357 1.00 2.62 O ATOM 356 NE2 GLN A 26 -11.263 15.408 0.410 1.00 2.83 N ATOM 0 H GLN A 26 -10.226 10.904 -0.094 1.00 0.66 H new ATOM 0 HA GLN A 26 -12.252 10.601 1.961 1.00 0.78 H new ATOM 0 HB2 GLN A 26 -12.159 11.952 -0.770 1.00 0.97 H new ATOM 0 HB3 GLN A 26 -13.541 12.021 0.305 1.00 0.97 H new ATOM 0 HG2 GLN A 26 -12.217 13.178 2.008 1.00 1.71 H new ATOM 0 HG3 GLN A 26 -10.765 13.010 1.041 1.00 1.71 H new ATOM 0 HE21 GLN A 26 -10.414 15.249 0.952 1.00 2.83 H new ATOM 0 HE22 GLN A 26 -11.421 16.311 -0.037 1.00 2.83 H new ATOM 365 N LYS A 27 -12.250 8.688 -0.595 1.00 0.96 N ATOM 366 CA LYS A 27 -12.931 7.563 -1.221 1.00 1.06 C ATOM 367 C LYS A 27 -12.300 6.250 -0.776 1.00 0.94 C ATOM 368 O LYS A 27 -11.147 6.226 -0.351 1.00 1.56 O ATOM 369 CB LYS A 27 -12.885 7.681 -2.743 1.00 1.81 C ATOM 370 CG LYS A 27 -13.561 8.937 -3.264 1.00 2.36 C ATOM 371 CD LYS A 27 -13.985 8.778 -4.712 1.00 2.79 C ATOM 372 CE LYS A 27 -12.805 8.497 -5.631 1.00 3.33 C ATOM 373 NZ LYS A 27 -11.816 9.607 -5.629 1.00 4.07 N ATOM 0 H LYS A 27 -11.281 8.813 -0.889 1.00 0.96 H new ATOM 0 HA LYS A 27 -13.975 7.577 -0.907 1.00 1.06 H new ATOM 0 HB2 LYS A 27 -11.845 7.672 -3.071 1.00 1.81 H new ATOM 0 HB3 LYS A 27 -13.365 6.808 -3.184 1.00 1.81 H new ATOM 0 HG2 LYS A 27 -14.433 9.164 -2.651 1.00 2.36 H new ATOM 0 HG3 LYS A 27 -12.879 9.783 -3.174 1.00 2.36 H new ATOM 0 HD2 LYS A 27 -14.706 7.964 -4.790 1.00 2.79 H new ATOM 0 HD3 LYS A 27 -14.492 9.685 -5.042 1.00 2.79 H new ATOM 0 HE2 LYS A 27 -12.315 7.575 -5.319 1.00 3.33 H new ATOM 0 HE3 LYS A 27 -13.167 8.337 -6.646 1.00 3.33 H new ATOM 0 HZ1 LYS A 27 -11.111 9.445 -6.377 1.00 4.07 H new ATOM 0 HZ2 LYS A 27 -12.305 10.508 -5.803 1.00 4.07 H new ATOM 0 HZ3 LYS A 27 -11.339 9.645 -4.706 1.00 4.07 H new ATOM 387 N SER A 28 -13.061 5.169 -0.859 1.00 0.83 N ATOM 388 CA SER A 28 -12.580 3.864 -0.432 1.00 1.35 C ATOM 389 C SER A 28 -12.625 2.852 -1.575 1.00 1.17 C ATOM 390 O SER A 28 -12.490 1.646 -1.356 1.00 1.46 O ATOM 391 CB SER A 28 -13.414 3.368 0.752 1.00 2.09 C ATOM 392 OG SER A 28 -14.801 3.410 0.449 1.00 2.46 O ATOM 0 H SER A 28 -14.015 5.170 -1.219 1.00 0.83 H new ATOM 0 HA SER A 28 -11.540 3.967 -0.123 1.00 1.35 H new ATOM 0 HB2 SER A 28 -13.124 2.348 1.004 1.00 2.09 H new ATOM 0 HB3 SER A 28 -13.210 3.983 1.628 1.00 2.09 H new ATOM 0 HG SER A 28 -15.314 3.087 1.219 1.00 2.46 H new ATOM 398 N THR A 29 -12.825 3.343 -2.792 1.00 1.02 N ATOM 399 CA THR A 29 -12.862 2.481 -3.963 1.00 1.07 C ATOM 400 C THR A 29 -11.463 1.983 -4.315 1.00 1.17 C ATOM 401 O THR A 29 -10.482 2.718 -4.178 1.00 2.00 O ATOM 402 CB THR A 29 -13.470 3.217 -5.171 1.00 1.24 C ATOM 403 OG1 THR A 29 -12.935 4.548 -5.257 1.00 1.64 O ATOM 404 CG2 THR A 29 -14.987 3.278 -5.066 1.00 1.64 C ATOM 0 H THR A 29 -12.964 4.334 -2.992 1.00 1.02 H new ATOM 0 HA THR A 29 -13.492 1.625 -3.721 1.00 1.07 H new ATOM 0 HB THR A 29 -13.209 2.662 -6.072 1.00 1.24 H new ATOM 0 HG1 THR A 29 -13.326 5.008 -6.029 1.00 1.64 H new ATOM 0 HG21 THR A 29 -15.391 3.803 -5.932 1.00 1.64 H new ATOM 0 HG22 THR A 29 -15.391 2.266 -5.035 1.00 1.64 H new ATOM 0 HG23 THR A 29 -15.268 3.809 -4.156 1.00 1.64 H new ATOM 412 N GLY A 30 -11.372 0.738 -4.758 1.00 0.96 N ATOM 413 CA GLY A 30 -10.084 0.164 -5.081 1.00 1.02 C ATOM 414 C GLY A 30 -10.104 -0.638 -6.368 1.00 1.05 C ATOM 415 O GLY A 30 -11.169 -1.005 -6.870 1.00 1.39 O ATOM 0 H GLY A 30 -12.168 0.115 -4.899 1.00 0.96 H new ATOM 0 HA2 GLY A 30 -9.347 0.962 -5.167 1.00 1.02 H new ATOM 0 HA3 GLY A 30 -9.763 -0.480 -4.262 1.00 1.02 H new ATOM 419 N GLU A 31 -8.920 -0.932 -6.881 1.00 1.00 N ATOM 420 CA GLU A 31 -8.775 -1.616 -8.158 1.00 1.18 C ATOM 421 C GLU A 31 -8.943 -3.123 -8.005 1.00 0.94 C ATOM 422 O GLU A 31 -9.656 -3.759 -8.782 1.00 1.04 O ATOM 423 CB GLU A 31 -7.404 -1.306 -8.754 1.00 1.63 C ATOM 424 CG GLU A 31 -7.172 0.176 -8.983 1.00 2.14 C ATOM 425 CD GLU A 31 -8.121 0.762 -10.004 1.00 2.60 C ATOM 426 OE1 GLU A 31 -7.747 0.830 -11.192 1.00 2.90 O ATOM 427 OE2 GLU A 31 -9.242 1.157 -9.627 1.00 3.06 O ATOM 0 H GLU A 31 -8.035 -0.705 -6.427 1.00 1.00 H new ATOM 0 HA GLU A 31 -9.558 -1.257 -8.826 1.00 1.18 H new ATOM 0 HB2 GLU A 31 -6.631 -1.689 -8.088 1.00 1.63 H new ATOM 0 HB3 GLU A 31 -7.299 -1.834 -9.702 1.00 1.63 H new ATOM 0 HG2 GLU A 31 -7.286 0.708 -8.039 1.00 2.14 H new ATOM 0 HG3 GLU A 31 -6.146 0.332 -9.315 1.00 2.14 H new ATOM 434 N GLU A 32 -8.290 -3.689 -7.002 1.00 0.85 N ATOM 435 CA GLU A 32 -8.330 -5.125 -6.779 1.00 1.01 C ATOM 436 C GLU A 32 -9.392 -5.496 -5.755 1.00 1.08 C ATOM 437 O GLU A 32 -9.982 -6.575 -5.828 1.00 1.36 O ATOM 438 CB GLU A 32 -6.964 -5.636 -6.327 1.00 1.26 C ATOM 439 CG GLU A 32 -5.939 -5.680 -7.445 1.00 1.66 C ATOM 440 CD GLU A 32 -6.315 -6.675 -8.522 1.00 1.90 C ATOM 441 OE1 GLU A 32 -6.219 -7.893 -8.277 1.00 2.09 O ATOM 442 OE2 GLU A 32 -6.706 -6.238 -9.626 1.00 2.44 O ATOM 0 H GLU A 32 -7.724 -3.173 -6.328 1.00 0.85 H new ATOM 0 HA GLU A 32 -8.590 -5.600 -7.725 1.00 1.01 H new ATOM 0 HB2 GLU A 32 -6.591 -4.996 -5.527 1.00 1.26 H new ATOM 0 HB3 GLU A 32 -7.078 -6.636 -5.909 1.00 1.26 H new ATOM 0 HG2 GLU A 32 -5.841 -4.688 -7.886 1.00 1.66 H new ATOM 0 HG3 GLU A 32 -4.965 -5.943 -7.033 1.00 1.66 H new ATOM 603 N GLN A 44 -13.499 -0.214 4.525 1.00 0.64 N ATOM 604 CA GLN A 44 -12.081 -0.133 4.175 1.00 0.45 C ATOM 605 C GLN A 44 -11.535 1.268 4.441 1.00 0.42 C ATOM 606 O GLN A 44 -12.198 2.269 4.166 1.00 0.57 O ATOM 607 CB GLN A 44 -11.861 -0.461 2.700 1.00 0.42 C ATOM 608 CG GLN A 44 -12.579 -1.708 2.219 1.00 0.57 C ATOM 609 CD GLN A 44 -12.326 -1.997 0.751 1.00 0.64 C ATOM 610 OE1 GLN A 44 -13.027 -1.489 -0.126 1.00 1.40 O ATOM 611 NE2 GLN A 44 -11.342 -2.836 0.471 1.00 1.18 N ATOM 0 HA GLN A 44 -11.556 -0.860 4.795 1.00 0.45 H new ATOM 0 HB2 GLN A 44 -12.190 0.387 2.099 1.00 0.42 H new ATOM 0 HB3 GLN A 44 -10.792 -0.581 2.523 1.00 0.42 H new ATOM 0 HG2 GLN A 44 -12.255 -2.562 2.815 1.00 0.57 H new ATOM 0 HG3 GLN A 44 -13.650 -1.592 2.383 1.00 0.57 H new ATOM 0 HE21 GLN A 44 -10.783 -3.236 1.225 1.00 1.18 H new ATOM 0 HE22 GLN A 44 -11.142 -3.082 -0.498 1.00 1.18 H new ATOM 620 N VAL A 45 -10.324 1.334 4.962 1.00 0.33 N ATOM 621 CA VAL A 45 -9.703 2.606 5.294 1.00 0.36 C ATOM 622 C VAL A 45 -8.634 2.948 4.271 1.00 0.27 C ATOM 623 O VAL A 45 -7.647 2.231 4.126 1.00 0.33 O ATOM 624 CB VAL A 45 -9.074 2.586 6.703 1.00 0.48 C ATOM 625 CG1 VAL A 45 -8.464 3.939 7.040 1.00 1.19 C ATOM 626 CG2 VAL A 45 -10.104 2.189 7.749 1.00 1.37 C ATOM 0 H VAL A 45 -9.747 0.518 5.166 1.00 0.33 H new ATOM 0 HA VAL A 45 -10.486 3.364 5.281 1.00 0.36 H new ATOM 0 HB VAL A 45 -8.279 1.841 6.707 1.00 0.48 H new ATOM 0 HG11 VAL A 45 -8.026 3.902 8.038 1.00 1.19 H new ATOM 0 HG12 VAL A 45 -7.689 4.180 6.312 1.00 1.19 H new ATOM 0 HG13 VAL A 45 -9.239 4.705 7.012 1.00 1.19 H new ATOM 0 HG21 VAL A 45 -9.638 2.182 8.734 1.00 1.37 H new ATOM 0 HG22 VAL A 45 -10.925 2.906 7.741 1.00 1.37 H new ATOM 0 HG23 VAL A 45 -10.488 1.195 7.522 1.00 1.37 H new ATOM 636 N ALA A 46 -8.849 4.032 3.558 1.00 0.24 N ATOM 637 CA ALA A 46 -7.928 4.460 2.523 1.00 0.21 C ATOM 638 C ALA A 46 -7.116 5.662 2.975 1.00 0.20 C ATOM 639 O ALA A 46 -7.668 6.727 3.258 1.00 0.30 O ATOM 640 CB ALA A 46 -8.692 4.785 1.253 1.00 0.29 C ATOM 0 H ALA A 46 -9.660 4.639 3.676 1.00 0.24 H new ATOM 0 HA ALA A 46 -7.234 3.644 2.323 1.00 0.21 H new ATOM 0 HB1 ALA A 46 -7.993 5.106 0.480 1.00 0.29 H new ATOM 0 HB2 ALA A 46 -9.227 3.898 0.913 1.00 0.29 H new ATOM 0 HB3 ALA A 46 -9.405 5.585 1.452 1.00 0.29 H new ATOM 646 N ILE A 47 -5.807 5.483 3.055 1.00 0.21 N ATOM 647 CA ILE A 47 -4.914 6.580 3.378 1.00 0.21 C ATOM 648 C ILE A 47 -4.154 7.022 2.138 1.00 0.20 C ATOM 649 O ILE A 47 -3.905 6.227 1.225 1.00 0.21 O ATOM 650 CB ILE A 47 -3.916 6.231 4.505 1.00 0.21 C ATOM 651 CG1 ILE A 47 -3.233 4.884 4.250 1.00 0.21 C ATOM 652 CG2 ILE A 47 -4.616 6.239 5.856 1.00 0.23 C ATOM 653 CD1 ILE A 47 -2.208 4.523 5.304 1.00 0.23 C ATOM 0 H ILE A 47 -5.341 4.589 2.901 1.00 0.21 H new ATOM 0 HA ILE A 47 -5.539 7.395 3.742 1.00 0.21 H new ATOM 0 HB ILE A 47 -3.138 6.995 4.514 1.00 0.21 H new ATOM 0 HG12 ILE A 47 -3.991 4.102 4.208 1.00 0.21 H new ATOM 0 HG13 ILE A 47 -2.747 4.910 3.275 1.00 0.21 H new ATOM 0 HG21 ILE A 47 -3.899 5.991 6.639 1.00 0.23 H new ATOM 0 HG22 ILE A 47 -5.032 7.229 6.045 1.00 0.23 H new ATOM 0 HG23 ILE A 47 -5.420 5.503 5.854 1.00 0.23 H new ATOM 0 HD11 ILE A 47 -1.763 3.558 5.063 1.00 0.23 H new ATOM 0 HD12 ILE A 47 -1.430 5.285 5.331 1.00 0.23 H new ATOM 0 HD13 ILE A 47 -2.693 4.465 6.278 1.00 0.23 H new ATOM 665 N GLN A 48 -3.810 8.301 2.103 1.00 0.24 N ATOM 666 CA GLN A 48 -3.158 8.891 0.953 1.00 0.25 C ATOM 667 C GLN A 48 -1.698 8.484 0.940 1.00 0.22 C ATOM 668 O GLN A 48 -0.927 8.835 1.835 1.00 0.36 O ATOM 669 CB GLN A 48 -3.284 10.412 0.988 1.00 0.36 C ATOM 670 CG GLN A 48 -3.086 11.045 -0.370 1.00 0.47 C ATOM 671 CD GLN A 48 -4.371 11.183 -1.157 1.00 1.43 C ATOM 672 OE1 GLN A 48 -5.446 11.365 -0.589 1.00 2.38 O ATOM 673 NE2 GLN A 48 -4.268 11.102 -2.476 1.00 1.78 N ATOM 0 H GLN A 48 -3.976 8.953 2.870 1.00 0.24 H new ATOM 0 HA GLN A 48 -3.641 8.531 0.045 1.00 0.25 H new ATOM 0 HB2 GLN A 48 -4.268 10.682 1.370 1.00 0.36 H new ATOM 0 HB3 GLN A 48 -2.550 10.817 1.684 1.00 0.36 H new ATOM 0 HG2 GLN A 48 -2.638 12.031 -0.242 1.00 0.47 H new ATOM 0 HG3 GLN A 48 -2.379 10.445 -0.943 1.00 0.47 H new ATOM 0 HE21 GLN A 48 -3.357 10.950 -2.908 1.00 1.78 H new ATOM 0 HE22 GLN A 48 -5.100 11.192 -3.059 1.00 1.78 H new ATOM 682 N CYS A 49 -1.331 7.747 -0.081 1.00 0.26 N ATOM 683 CA CYS A 49 -0.023 7.145 -0.161 1.00 0.25 C ATOM 684 C CYS A 49 0.803 7.822 -1.247 1.00 0.28 C ATOM 685 O CYS A 49 0.272 8.612 -2.033 1.00 0.32 O ATOM 686 CB CYS A 49 -0.187 5.660 -0.463 1.00 0.25 C ATOM 687 SG CYS A 49 1.151 4.613 0.162 1.00 1.15 S ATOM 0 H CYS A 49 -1.932 7.548 -0.881 1.00 0.26 H new ATOM 0 HA CYS A 49 0.500 7.269 0.787 1.00 0.25 H new ATOM 0 HB2 CYS A 49 -1.129 5.317 -0.035 1.00 0.25 H new ATOM 0 HB3 CYS A 49 -0.260 5.528 -1.542 1.00 0.25 H new ATOM 692 N THR A 50 2.093 7.522 -1.290 1.00 0.28 N ATOM 693 CA THR A 50 2.975 8.104 -2.288 1.00 0.36 C ATOM 694 C THR A 50 4.237 7.271 -2.445 1.00 0.38 C ATOM 695 O THR A 50 4.917 6.937 -1.472 1.00 0.45 O ATOM 696 CB THR A 50 3.334 9.572 -1.952 1.00 0.46 C ATOM 697 OG1 THR A 50 4.217 10.115 -2.944 1.00 0.60 O ATOM 698 CG2 THR A 50 3.982 9.676 -0.581 1.00 0.54 C ATOM 0 H THR A 50 2.551 6.879 -0.645 1.00 0.28 H new ATOM 0 HA THR A 50 2.436 8.104 -3.235 1.00 0.36 H new ATOM 0 HB THR A 50 2.407 10.146 -1.945 1.00 0.46 H new ATOM 0 HG1 THR A 50 4.432 11.044 -2.717 1.00 0.60 H new ATOM 0 HG21 THR A 50 4.224 10.718 -0.371 1.00 0.54 H new ATOM 0 HG22 THR A 50 3.292 9.304 0.177 1.00 0.54 H new ATOM 0 HG23 THR A 50 4.895 9.081 -0.564 1.00 0.54 H new ATOM 706 N GLN A 51 4.535 6.918 -3.681 1.00 0.39 N ATOM 707 CA GLN A 51 5.664 6.071 -3.962 1.00 0.42 C ATOM 708 C GLN A 51 6.648 6.763 -4.888 1.00 0.42 C ATOM 709 O GLN A 51 6.331 7.060 -6.042 1.00 0.58 O ATOM 710 CB GLN A 51 5.183 4.762 -4.568 1.00 0.57 C ATOM 711 CG GLN A 51 6.281 3.720 -4.693 1.00 0.66 C ATOM 712 CD GLN A 51 6.958 3.413 -3.367 1.00 1.01 C ATOM 713 OE1 GLN A 51 6.346 3.524 -2.304 1.00 2.08 O ATOM 714 NE2 GLN A 51 8.225 3.017 -3.420 1.00 0.74 N ATOM 0 H GLN A 51 4.006 7.208 -4.503 1.00 0.39 H new ATOM 0 HA GLN A 51 6.184 5.860 -3.028 1.00 0.42 H new ATOM 0 HB2 GLN A 51 4.377 4.359 -3.954 1.00 0.57 H new ATOM 0 HB3 GLN A 51 4.764 4.959 -5.555 1.00 0.57 H new ATOM 0 HG2 GLN A 51 5.859 2.802 -5.101 1.00 0.66 H new ATOM 0 HG3 GLN A 51 7.029 4.071 -5.404 1.00 0.66 H new ATOM 0 HE21 GLN A 51 8.697 2.938 -4.321 1.00 0.74 H new ATOM 0 HE22 GLN A 51 8.726 2.792 -2.560 1.00 0.74 H new ATOM 723 N ILE A 52 7.829 7.040 -4.357 1.00 0.43 N ATOM 724 CA ILE A 52 8.930 7.566 -5.147 1.00 0.50 C ATOM 725 C ILE A 52 9.212 6.624 -6.319 1.00 0.56 C ATOM 726 O ILE A 52 9.256 5.409 -6.124 1.00 0.65 O ATOM 727 CB ILE A 52 10.190 7.726 -4.266 1.00 0.63 C ATOM 728 CG1 ILE A 52 9.942 8.790 -3.192 1.00 0.72 C ATOM 729 CG2 ILE A 52 11.414 8.081 -5.103 1.00 0.85 C ATOM 730 CD1 ILE A 52 11.136 9.043 -2.298 1.00 0.95 C ATOM 0 H ILE A 52 8.050 6.907 -3.370 1.00 0.43 H new ATOM 0 HA ILE A 52 8.658 8.547 -5.537 1.00 0.50 H new ATOM 0 HB ILE A 52 10.392 6.771 -3.781 1.00 0.63 H new ATOM 0 HG12 ILE A 52 9.659 9.724 -3.677 1.00 0.72 H new ATOM 0 HG13 ILE A 52 9.097 8.482 -2.576 1.00 0.72 H new ATOM 0 HG21 ILE A 52 12.282 8.186 -4.452 1.00 0.85 H new ATOM 0 HG22 ILE A 52 11.599 7.290 -5.830 1.00 0.85 H new ATOM 0 HG23 ILE A 52 11.237 9.021 -5.626 1.00 0.85 H new ATOM 0 HD11 ILE A 52 10.885 9.808 -1.563 1.00 0.95 H new ATOM 0 HD12 ILE A 52 11.407 8.121 -1.784 1.00 0.95 H new ATOM 0 HD13 ILE A 52 11.977 9.383 -2.902 1.00 0.95 H new ATOM 742 N PRO A 53 9.366 7.186 -7.545 1.00 0.66 N ATOM 743 CA PRO A 53 9.558 6.429 -8.793 1.00 0.80 C ATOM 744 C PRO A 53 10.446 5.205 -8.616 1.00 0.82 C ATOM 745 O PRO A 53 11.670 5.315 -8.551 1.00 0.87 O ATOM 746 CB PRO A 53 10.221 7.444 -9.740 1.00 0.95 C ATOM 747 CG PRO A 53 10.327 8.729 -8.975 1.00 0.85 C ATOM 748 CD PRO A 53 9.378 8.623 -7.816 1.00 0.70 C ATOM 0 HA PRO A 53 8.613 6.033 -9.165 1.00 0.80 H new ATOM 0 HB2 PRO A 53 11.205 7.097 -10.054 1.00 0.95 H new ATOM 0 HB3 PRO A 53 9.627 7.578 -10.644 1.00 0.95 H new ATOM 0 HG2 PRO A 53 11.347 8.888 -8.626 1.00 0.85 H new ATOM 0 HG3 PRO A 53 10.071 9.578 -9.608 1.00 0.85 H new ATOM 0 HD2 PRO A 53 9.724 9.195 -6.955 1.00 0.70 H new ATOM 0 HD3 PRO A 53 8.386 8.996 -8.069 1.00 0.70 H new ATOM 756 N LEU A 54 9.809 4.045 -8.552 1.00 0.90 N ATOM 757 CA LEU A 54 10.486 2.808 -8.217 1.00 0.96 C ATOM 758 C LEU A 54 11.452 2.365 -9.306 1.00 0.90 C ATOM 759 O LEU A 54 11.147 2.432 -10.502 1.00 1.03 O ATOM 760 CB LEU A 54 9.451 1.711 -7.918 1.00 1.27 C ATOM 761 CG LEU A 54 8.465 1.382 -9.049 1.00 1.07 C ATOM 762 CD1 LEU A 54 9.005 0.272 -9.941 1.00 1.67 C ATOM 763 CD2 LEU A 54 7.111 0.992 -8.478 1.00 1.08 C ATOM 0 H LEU A 54 8.811 3.938 -8.731 1.00 0.90 H new ATOM 0 HA LEU A 54 11.086 2.987 -7.325 1.00 0.96 H new ATOM 0 HB2 LEU A 54 9.986 0.799 -7.653 1.00 1.27 H new ATOM 0 HB3 LEU A 54 8.878 2.011 -7.040 1.00 1.27 H new ATOM 0 HG LEU A 54 8.342 2.277 -9.659 1.00 1.07 H new ATOM 0 HD11 LEU A 54 8.287 0.060 -10.733 1.00 1.67 H new ATOM 0 HD12 LEU A 54 9.950 0.588 -10.383 1.00 1.67 H new ATOM 0 HD13 LEU A 54 9.166 -0.627 -9.346 1.00 1.67 H new ATOM 0 HD21 LEU A 54 6.425 0.762 -9.293 1.00 1.08 H new ATOM 0 HD22 LEU A 54 7.224 0.115 -7.841 1.00 1.08 H new ATOM 0 HD23 LEU A 54 6.712 1.819 -7.890 1.00 1.08 H new ATOM 775 N LEU A 55 12.632 1.959 -8.878 1.00 0.88 N ATOM 776 CA LEU A 55 13.604 1.341 -9.754 1.00 0.96 C ATOM 777 C LEU A 55 13.456 -0.170 -9.685 1.00 0.93 C ATOM 778 O LEU A 55 13.319 -0.735 -8.599 1.00 0.85 O ATOM 779 CB LEU A 55 15.016 1.747 -9.337 1.00 1.08 C ATOM 780 CG LEU A 55 15.293 3.249 -9.368 1.00 1.26 C ATOM 781 CD1 LEU A 55 16.690 3.543 -8.850 1.00 1.52 C ATOM 782 CD2 LEU A 55 15.120 3.791 -10.778 1.00 1.58 C ATOM 0 H LEU A 55 12.943 2.049 -7.911 1.00 0.88 H new ATOM 0 HA LEU A 55 13.432 1.675 -10.777 1.00 0.96 H new ATOM 0 HB2 LEU A 55 15.200 1.380 -8.327 1.00 1.08 H new ATOM 0 HB3 LEU A 55 15.730 1.248 -9.992 1.00 1.08 H new ATOM 0 HG LEU A 55 14.574 3.747 -8.717 1.00 1.26 H new ATOM 0 HD11 LEU A 55 16.870 4.618 -8.879 1.00 1.52 H new ATOM 0 HD12 LEU A 55 16.780 3.188 -7.823 1.00 1.52 H new ATOM 0 HD13 LEU A 55 17.424 3.035 -9.475 1.00 1.52 H new ATOM 0 HD21 LEU A 55 15.321 4.862 -10.783 1.00 1.58 H new ATOM 0 HD22 LEU A 55 15.816 3.288 -11.449 1.00 1.58 H new ATOM 0 HD23 LEU A 55 14.099 3.612 -11.114 1.00 1.58 H new ATOM 794 N ILE A 56 13.471 -0.824 -10.834 1.00 1.10 N ATOM 795 CA ILE A 56 13.278 -2.262 -10.875 1.00 1.16 C ATOM 796 C ILE A 56 14.446 -2.970 -10.209 1.00 1.07 C ATOM 797 O ILE A 56 15.613 -2.696 -10.504 1.00 1.14 O ATOM 798 CB ILE A 56 13.119 -2.790 -12.311 1.00 1.45 C ATOM 799 CG1 ILE A 56 12.075 -1.964 -13.073 1.00 1.68 C ATOM 800 CG2 ILE A 56 12.722 -4.262 -12.287 1.00 1.58 C ATOM 801 CD1 ILE A 56 11.908 -2.374 -14.521 1.00 2.11 C ATOM 0 H ILE A 56 13.614 -0.386 -11.744 1.00 1.10 H new ATOM 0 HA ILE A 56 12.355 -2.472 -10.335 1.00 1.16 H new ATOM 0 HB ILE A 56 14.074 -2.695 -12.827 1.00 1.45 H new ATOM 0 HG12 ILE A 56 11.114 -2.054 -12.567 1.00 1.68 H new ATOM 0 HG13 ILE A 56 12.358 -0.912 -13.033 1.00 1.68 H new ATOM 0 HG21 ILE A 56 12.612 -4.626 -13.309 1.00 1.58 H new ATOM 0 HG22 ILE A 56 13.494 -4.839 -11.777 1.00 1.58 H new ATOM 0 HG23 ILE A 56 11.776 -4.375 -11.758 1.00 1.58 H new ATOM 0 HD11 ILE A 56 11.153 -1.745 -14.993 1.00 2.11 H new ATOM 0 HD12 ILE A 56 12.857 -2.257 -15.044 1.00 2.11 H new ATOM 0 HD13 ILE A 56 11.593 -3.416 -14.570 1.00 2.11 H new ATOM 813 N GLY A 57 14.116 -3.867 -9.304 1.00 1.03 N ATOM 814 CA GLY A 57 15.119 -4.561 -8.531 1.00 1.00 C ATOM 815 C GLY A 57 15.275 -3.965 -7.144 1.00 0.86 C ATOM 816 O GLY A 57 15.848 -4.590 -6.252 1.00 0.90 O ATOM 0 H GLY A 57 13.155 -4.132 -9.086 1.00 1.03 H new ATOM 0 HA2 GLY A 57 14.848 -5.613 -8.446 1.00 1.00 H new ATOM 0 HA3 GLY A 57 16.074 -4.519 -9.054 1.00 1.00 H new ATOM 820 N ILE A 58 14.751 -2.761 -6.958 1.00 0.77 N ATOM 821 CA ILE A 58 14.887 -2.056 -5.692 1.00 0.66 C ATOM 822 C ILE A 58 13.743 -2.383 -4.741 1.00 0.61 C ATOM 823 O ILE A 58 12.635 -2.728 -5.158 1.00 0.69 O ATOM 824 CB ILE A 58 14.998 -0.521 -5.906 1.00 0.67 C ATOM 825 CG1 ILE A 58 16.439 -0.059 -5.666 1.00 0.72 C ATOM 826 CG2 ILE A 58 14.035 0.254 -5.013 1.00 0.60 C ATOM 827 CD1 ILE A 58 16.903 -0.234 -4.232 1.00 0.71 C ATOM 0 H ILE A 58 14.227 -2.252 -7.670 1.00 0.77 H new ATOM 0 HA ILE A 58 15.813 -2.402 -5.233 1.00 0.66 H new ATOM 0 HB ILE A 58 14.719 -0.312 -6.939 1.00 0.67 H new ATOM 0 HG12 ILE A 58 17.105 -0.616 -6.325 1.00 0.72 H new ATOM 0 HG13 ILE A 58 16.525 0.992 -5.941 1.00 0.72 H new ATOM 0 HG21 ILE A 58 14.148 1.322 -5.197 1.00 0.60 H new ATOM 0 HG22 ILE A 58 13.011 -0.046 -5.235 1.00 0.60 H new ATOM 0 HG23 ILE A 58 14.257 0.041 -3.967 1.00 0.60 H new ATOM 0 HD11 ILE A 58 17.932 0.114 -4.137 1.00 0.71 H new ATOM 0 HD12 ILE A 58 16.261 0.346 -3.569 1.00 0.71 H new ATOM 0 HD13 ILE A 58 16.850 -1.288 -3.958 1.00 0.71 H new ATOM 839 N ALA A 59 14.048 -2.275 -3.462 1.00 0.57 N ATOM 840 CA ALA A 59 13.110 -2.562 -2.397 1.00 0.59 C ATOM 841 C ALA A 59 12.319 -1.324 -2.003 1.00 0.49 C ATOM 842 O ALA A 59 12.840 -0.211 -2.031 1.00 0.50 O ATOM 843 CB ALA A 59 13.876 -3.073 -1.199 1.00 0.68 C ATOM 0 H ALA A 59 14.967 -1.981 -3.130 1.00 0.57 H new ATOM 0 HA ALA A 59 12.403 -3.313 -2.749 1.00 0.59 H new ATOM 0 HB1 ALA A 59 13.180 -3.293 -0.389 1.00 0.68 H new ATOM 0 HB2 ALA A 59 14.414 -3.981 -1.472 1.00 0.68 H new ATOM 0 HB3 ALA A 59 14.587 -2.314 -0.871 1.00 0.68 H new ATOM 849 N ILE A 60 11.070 -1.541 -1.616 1.00 0.46 N ATOM 850 CA ILE A 60 10.207 -0.485 -1.078 1.00 0.42 C ATOM 851 C ILE A 60 10.925 0.289 0.031 1.00 0.40 C ATOM 852 O ILE A 60 10.923 1.519 0.054 1.00 0.39 O ATOM 853 CB ILE A 60 8.900 -1.105 -0.515 1.00 0.53 C ATOM 854 CG1 ILE A 60 7.979 -0.039 0.082 1.00 0.61 C ATOM 855 CG2 ILE A 60 9.211 -2.180 0.519 1.00 0.62 C ATOM 856 CD1 ILE A 60 7.261 0.786 -0.959 1.00 0.69 C ATOM 0 H ILE A 60 10.620 -2.455 -1.664 1.00 0.46 H new ATOM 0 HA ILE A 60 9.965 0.205 -1.887 1.00 0.42 H new ATOM 0 HB ILE A 60 8.374 -1.567 -1.351 1.00 0.53 H new ATOM 0 HG12 ILE A 60 7.242 -0.524 0.722 1.00 0.61 H new ATOM 0 HG13 ILE A 60 8.567 0.623 0.718 1.00 0.61 H new ATOM 0 HG21 ILE A 60 8.280 -2.600 0.899 1.00 0.62 H new ATOM 0 HG22 ILE A 60 9.803 -2.970 0.056 1.00 0.62 H new ATOM 0 HG23 ILE A 60 9.774 -1.741 1.343 1.00 0.62 H new ATOM 0 HD11 ILE A 60 6.626 1.522 -0.466 1.00 0.69 H new ATOM 0 HD12 ILE A 60 7.992 1.299 -1.584 1.00 0.69 H new ATOM 0 HD13 ILE A 60 6.646 0.134 -1.580 1.00 0.69 H new ATOM 868 N GLU A 61 11.587 -0.454 0.907 1.00 0.49 N ATOM 869 CA GLU A 61 12.256 0.101 2.073 1.00 0.60 C ATOM 870 C GLU A 61 13.473 0.938 1.689 1.00 0.58 C ATOM 871 O GLU A 61 13.980 1.723 2.493 1.00 0.71 O ATOM 872 CB GLU A 61 12.677 -1.046 2.984 1.00 0.83 C ATOM 873 CG GLU A 61 11.523 -1.677 3.738 1.00 0.73 C ATOM 874 CD GLU A 61 10.981 -0.762 4.809 1.00 1.47 C ATOM 875 OE1 GLU A 61 10.307 0.225 4.466 1.00 2.20 O ATOM 876 OE2 GLU A 61 11.247 -1.022 6.002 1.00 1.82 O ATOM 0 H GLU A 61 11.675 -1.467 0.827 1.00 0.49 H new ATOM 0 HA GLU A 61 11.561 0.764 2.589 1.00 0.60 H new ATOM 0 HB2 GLU A 61 13.171 -1.812 2.386 1.00 0.83 H new ATOM 0 HB3 GLU A 61 13.411 -0.679 3.701 1.00 0.83 H new ATOM 0 HG2 GLU A 61 10.726 -1.928 3.038 1.00 0.73 H new ATOM 0 HG3 GLU A 61 11.854 -2.611 4.192 1.00 0.73 H new ATOM 883 N ASP A 62 13.942 0.764 0.463 1.00 0.54 N ATOM 884 CA ASP A 62 15.129 1.467 -0.007 1.00 0.60 C ATOM 885 C ASP A 62 14.775 2.507 -1.058 1.00 0.51 C ATOM 886 O ASP A 62 15.606 3.336 -1.431 1.00 0.65 O ATOM 887 CB ASP A 62 16.144 0.476 -0.576 1.00 0.75 C ATOM 888 CG ASP A 62 16.845 -0.318 0.504 1.00 1.16 C ATOM 889 OD1 ASP A 62 17.846 0.185 1.056 1.00 1.22 O ATOM 890 OD2 ASP A 62 16.409 -1.450 0.803 1.00 1.98 O ATOM 0 H ASP A 62 13.519 0.142 -0.226 1.00 0.54 H new ATOM 0 HA ASP A 62 15.570 1.982 0.847 1.00 0.60 H new ATOM 0 HB2 ASP A 62 15.637 -0.209 -1.255 1.00 0.75 H new ATOM 0 HB3 ASP A 62 16.885 1.017 -1.164 1.00 0.75 H new ATOM 895 N GLU A 63 13.543 2.461 -1.533 1.00 0.40 N ATOM 896 CA GLU A 63 13.100 3.361 -2.581 1.00 0.40 C ATOM 897 C GLU A 63 12.442 4.594 -1.984 1.00 0.34 C ATOM 898 O GLU A 63 12.624 5.711 -2.468 1.00 0.42 O ATOM 899 CB GLU A 63 12.105 2.654 -3.499 1.00 0.43 C ATOM 900 CG GLU A 63 11.801 3.428 -4.765 1.00 0.64 C ATOM 901 CD GLU A 63 13.041 3.698 -5.595 1.00 1.40 C ATOM 902 OE1 GLU A 63 13.726 4.715 -5.344 1.00 2.09 O ATOM 903 OE2 GLU A 63 13.344 2.896 -6.493 1.00 1.68 O ATOM 0 H GLU A 63 12.830 1.808 -1.208 1.00 0.40 H new ATOM 0 HA GLU A 63 13.973 3.666 -3.157 1.00 0.40 H new ATOM 0 HB2 GLU A 63 12.501 1.675 -3.767 1.00 0.43 H new ATOM 0 HB3 GLU A 63 11.176 2.484 -2.954 1.00 0.43 H new ATOM 0 HG2 GLU A 63 11.082 2.870 -5.364 1.00 0.64 H new ATOM 0 HG3 GLU A 63 11.330 4.376 -4.503 1.00 0.64 H new ATOM 910 N CYS A 64 11.688 4.388 -0.928 1.00 0.29 N ATOM 911 CA CYS A 64 10.896 5.452 -0.356 1.00 0.32 C ATOM 912 C CYS A 64 11.107 5.513 1.152 1.00 0.40 C ATOM 913 O CYS A 64 11.333 4.485 1.792 1.00 0.60 O ATOM 914 CB CYS A 64 9.428 5.208 -0.702 1.00 0.33 C ATOM 915 SG CYS A 64 8.717 3.736 0.097 1.00 0.47 S ATOM 0 H CYS A 64 11.607 3.492 -0.448 1.00 0.29 H new ATOM 0 HA CYS A 64 11.204 6.413 -0.768 1.00 0.32 H new ATOM 0 HB2 CYS A 64 8.846 6.083 -0.412 1.00 0.33 H new ATOM 0 HB3 CYS A 64 9.332 5.105 -1.783 1.00 0.33 H new ATOM 920 N LYS A 65 11.051 6.712 1.718 1.00 0.43 N ATOM 921 CA LYS A 65 11.272 6.872 3.145 1.00 0.51 C ATOM 922 C LYS A 65 10.067 7.526 3.817 1.00 0.45 C ATOM 923 O LYS A 65 10.139 8.645 4.327 1.00 0.60 O ATOM 924 CB LYS A 65 12.550 7.677 3.408 1.00 0.69 C ATOM 925 CG LYS A 65 12.984 7.677 4.868 1.00 1.41 C ATOM 926 CD LYS A 65 13.121 6.259 5.407 1.00 1.33 C ATOM 927 CE LYS A 65 13.595 6.247 6.850 1.00 1.77 C ATOM 928 NZ LYS A 65 14.977 6.776 6.992 1.00 2.32 N ATOM 0 H LYS A 65 10.856 7.578 1.215 1.00 0.43 H new ATOM 0 HA LYS A 65 11.399 5.881 3.581 1.00 0.51 H new ATOM 0 HB2 LYS A 65 13.357 7.270 2.798 1.00 0.69 H new ATOM 0 HB3 LYS A 65 12.394 8.706 3.085 1.00 0.69 H new ATOM 0 HG2 LYS A 65 13.936 8.199 4.966 1.00 1.41 H new ATOM 0 HG3 LYS A 65 12.256 8.226 5.465 1.00 1.41 H new ATOM 0 HD2 LYS A 65 12.160 5.749 5.336 1.00 1.33 H new ATOM 0 HD3 LYS A 65 13.825 5.702 4.789 1.00 1.33 H new ATOM 0 HE2 LYS A 65 12.915 6.843 7.459 1.00 1.77 H new ATOM 0 HE3 LYS A 65 13.557 5.228 7.235 1.00 1.77 H new ATOM 0 HZ1 LYS A 65 15.327 6.579 7.951 1.00 2.32 H new ATOM 0 HZ2 LYS A 65 15.598 6.317 6.296 1.00 2.32 H new ATOM 0 HZ3 LYS A 65 14.974 7.803 6.829 1.00 2.32 H new ATOM 942 N ASN A 66 8.953 6.819 3.788 1.00 0.35 N ATOM 943 CA ASN A 66 7.764 7.208 4.533 1.00 0.30 C ATOM 944 C ASN A 66 7.399 6.045 5.436 1.00 0.29 C ATOM 945 O ASN A 66 8.267 5.239 5.770 1.00 0.41 O ATOM 946 CB ASN A 66 6.594 7.542 3.597 1.00 0.36 C ATOM 947 CG ASN A 66 6.869 8.735 2.698 1.00 0.59 C ATOM 948 OD1 ASN A 66 6.566 9.876 3.046 1.00 1.06 O ATOM 949 ND2 ASN A 66 7.437 8.480 1.531 1.00 1.02 N ATOM 0 H ASN A 66 8.844 5.960 3.249 1.00 0.35 H new ATOM 0 HA ASN A 66 7.969 8.108 5.113 1.00 0.30 H new ATOM 0 HB2 ASN A 66 6.372 6.672 2.978 1.00 0.36 H new ATOM 0 HB3 ASN A 66 5.705 7.743 4.195 1.00 0.36 H new ATOM 0 HD21 ASN A 66 7.638 9.243 0.884 1.00 1.02 H new ATOM 0 HD22 ASN A 66 7.674 7.521 1.278 1.00 1.02 H new ATOM 956 N THR A 67 6.146 5.927 5.831 1.00 0.28 N ATOM 957 CA THR A 67 5.743 4.754 6.572 1.00 0.27 C ATOM 958 C THR A 67 5.366 3.633 5.611 1.00 0.25 C ATOM 959 O THR A 67 4.474 3.786 4.775 1.00 0.26 O ATOM 960 CB THR A 67 4.577 5.023 7.536 1.00 0.29 C ATOM 961 OG1 THR A 67 4.878 6.149 8.373 1.00 0.34 O ATOM 962 CG2 THR A 67 4.337 3.789 8.392 1.00 0.31 C ATOM 0 H THR A 67 5.409 6.610 5.656 1.00 0.28 H new ATOM 0 HA THR A 67 6.599 4.458 7.179 1.00 0.27 H new ATOM 0 HB THR A 67 3.678 5.247 6.961 1.00 0.29 H new ATOM 0 HG1 THR A 67 4.128 6.313 8.982 1.00 0.34 H new ATOM 0 HG21 THR A 67 3.510 3.977 9.077 1.00 0.31 H new ATOM 0 HG22 THR A 67 4.091 2.943 7.750 1.00 0.31 H new ATOM 0 HG23 THR A 67 5.237 3.562 8.963 1.00 0.31 H new ATOM 970 N PRO A 68 6.055 2.498 5.717 1.00 0.28 N ATOM 971 CA PRO A 68 5.806 1.350 4.868 1.00 0.30 C ATOM 972 C PRO A 68 4.589 0.582 5.349 1.00 0.25 C ATOM 973 O PRO A 68 4.455 0.285 6.539 1.00 0.28 O ATOM 974 CB PRO A 68 7.079 0.519 5.005 1.00 0.38 C ATOM 975 CG PRO A 68 7.662 0.889 6.329 1.00 0.45 C ATOM 976 CD PRO A 68 7.112 2.241 6.705 1.00 0.38 C ATOM 0 HA PRO A 68 5.594 1.619 3.833 1.00 0.30 H new ATOM 0 HB2 PRO A 68 6.857 -0.547 4.959 1.00 0.38 H new ATOM 0 HB3 PRO A 68 7.777 0.735 4.196 1.00 0.38 H new ATOM 0 HG2 PRO A 68 7.402 0.146 7.083 1.00 0.45 H new ATOM 0 HG3 PRO A 68 8.750 0.920 6.274 1.00 0.45 H new ATOM 0 HD2 PRO A 68 6.714 2.239 7.720 1.00 0.38 H new ATOM 0 HD3 PRO A 68 7.885 3.008 6.667 1.00 0.38 H new ATOM 984 N THR A 69 3.685 0.291 4.441 1.00 0.23 N ATOM 985 CA THR A 69 2.444 -0.350 4.809 1.00 0.21 C ATOM 986 C THR A 69 2.144 -1.540 3.905 1.00 0.23 C ATOM 987 O THR A 69 2.638 -1.614 2.779 1.00 0.29 O ATOM 988 CB THR A 69 1.273 0.651 4.724 1.00 0.24 C ATOM 989 OG1 THR A 69 1.140 1.126 3.382 1.00 0.31 O ATOM 990 CG2 THR A 69 1.480 1.843 5.652 1.00 0.30 C ATOM 0 H THR A 69 3.786 0.487 3.445 1.00 0.23 H new ATOM 0 HA THR A 69 2.554 -0.704 5.834 1.00 0.21 H new ATOM 0 HB THR A 69 0.369 0.127 5.034 1.00 0.24 H new ATOM 0 HG1 THR A 69 0.739 2.020 3.390 1.00 0.31 H new ATOM 0 HG21 THR A 69 0.634 2.525 5.563 1.00 0.30 H new ATOM 0 HG22 THR A 69 1.558 1.493 6.682 1.00 0.30 H new ATOM 0 HG23 THR A 69 2.397 2.364 5.376 1.00 0.30 H new ATOM 998 N CYS A 70 1.365 -2.479 4.421 1.00 0.23 N ATOM 999 CA CYS A 70 0.829 -3.566 3.617 1.00 0.27 C ATOM 1000 C CYS A 70 -0.635 -3.276 3.319 1.00 0.22 C ATOM 1001 O CYS A 70 -1.482 -3.293 4.220 1.00 0.27 O ATOM 1002 CB CYS A 70 0.971 -4.907 4.344 1.00 0.38 C ATOM 1003 SG CYS A 70 0.109 -6.300 3.530 1.00 1.26 S ATOM 0 H CYS A 70 1.088 -2.509 5.402 1.00 0.23 H new ATOM 0 HA CYS A 70 1.390 -3.636 2.685 1.00 0.27 H new ATOM 0 HB2 CYS A 70 2.030 -5.150 4.429 1.00 0.38 H new ATOM 0 HB3 CYS A 70 0.586 -4.800 5.358 1.00 0.38 H new ATOM 1008 N CYS A 71 -0.924 -2.981 2.067 1.00 0.21 N ATOM 1009 CA CYS A 71 -2.265 -2.606 1.665 1.00 0.19 C ATOM 1010 C CYS A 71 -3.029 -3.815 1.153 1.00 0.21 C ATOM 1011 O CYS A 71 -2.462 -4.719 0.536 1.00 0.28 O ATOM 1012 CB CYS A 71 -2.211 -1.530 0.580 1.00 0.22 C ATOM 1013 SG CYS A 71 -1.189 -0.089 1.013 1.00 0.29 S ATOM 0 H CYS A 71 -0.244 -2.994 1.307 1.00 0.21 H new ATOM 0 HA CYS A 71 -2.784 -2.208 2.537 1.00 0.19 H new ATOM 0 HB2 CYS A 71 -1.824 -1.974 -0.338 1.00 0.22 H new ATOM 0 HB3 CYS A 71 -3.225 -1.192 0.368 1.00 0.22 H new ATOM 1018 N GLU A 72 -4.320 -3.824 1.426 1.00 0.22 N ATOM 1019 CA GLU A 72 -5.204 -4.855 0.944 1.00 0.24 C ATOM 1020 C GLU A 72 -5.565 -4.568 -0.515 1.00 0.25 C ATOM 1021 O GLU A 72 -5.994 -5.453 -1.256 1.00 0.37 O ATOM 1022 CB GLU A 72 -6.431 -4.907 1.865 1.00 0.27 C ATOM 1023 CG GLU A 72 -7.723 -5.273 1.175 1.00 1.10 C ATOM 1024 CD GLU A 72 -8.875 -5.391 2.144 1.00 1.22 C ATOM 1025 OE1 GLU A 72 -9.785 -4.543 2.093 1.00 1.53 O ATOM 1026 OE2 GLU A 72 -8.857 -6.316 2.984 1.00 1.37 O ATOM 0 H GLU A 72 -4.782 -3.111 1.991 1.00 0.22 H new ATOM 0 HA GLU A 72 -4.728 -5.835 0.966 1.00 0.24 H new ATOM 0 HB2 GLU A 72 -6.242 -5.629 2.659 1.00 0.27 H new ATOM 0 HB3 GLU A 72 -6.552 -3.934 2.341 1.00 0.27 H new ATOM 0 HG2 GLU A 72 -7.958 -4.519 0.424 1.00 1.10 H new ATOM 0 HG3 GLU A 72 -7.596 -6.219 0.648 1.00 1.10 H new ATOM 1033 N ASP A 73 -5.354 -3.315 -0.914 1.00 0.21 N ATOM 1034 CA ASP A 73 -5.530 -2.881 -2.296 1.00 0.24 C ATOM 1035 C ASP A 73 -4.976 -1.471 -2.452 1.00 0.22 C ATOM 1036 O ASP A 73 -4.867 -0.747 -1.467 1.00 0.19 O ATOM 1037 CB ASP A 73 -7.002 -2.907 -2.687 1.00 0.29 C ATOM 1038 CG ASP A 73 -7.208 -2.644 -4.160 1.00 0.79 C ATOM 1039 OD1 ASP A 73 -8.317 -2.235 -4.531 1.00 1.26 O ATOM 1040 OD2 ASP A 73 -6.269 -2.859 -4.955 1.00 1.03 O ATOM 0 H ASP A 73 -5.055 -2.570 -0.284 1.00 0.21 H new ATOM 0 HA ASP A 73 -4.992 -3.564 -2.953 1.00 0.24 H new ATOM 0 HB2 ASP A 73 -7.427 -3.877 -2.430 1.00 0.29 H new ATOM 0 HB3 ASP A 73 -7.543 -2.159 -2.107 1.00 0.29 H new ATOM 1045 N VAL A 74 -4.601 -1.085 -3.668 1.00 0.28 N ATOM 1046 CA VAL A 74 -4.095 0.265 -3.916 1.00 0.30 C ATOM 1047 C VAL A 74 -4.576 0.771 -5.276 1.00 0.43 C ATOM 1048 O VAL A 74 -4.523 0.042 -6.270 1.00 0.68 O ATOM 1049 CB VAL A 74 -2.545 0.353 -3.878 1.00 0.38 C ATOM 1050 CG1 VAL A 74 -2.113 1.736 -3.429 1.00 0.81 C ATOM 1051 CG2 VAL A 74 -1.934 -0.706 -2.972 1.00 1.07 C ATOM 0 H VAL A 74 -4.637 -1.682 -4.494 1.00 0.28 H new ATOM 0 HA VAL A 74 -4.486 0.885 -3.110 1.00 0.30 H new ATOM 0 HB VAL A 74 -2.182 0.167 -4.889 1.00 0.38 H new ATOM 0 HG11 VAL A 74 -1.024 1.787 -3.406 1.00 0.81 H new ATOM 0 HG12 VAL A 74 -2.497 2.481 -4.126 1.00 0.81 H new ATOM 0 HG13 VAL A 74 -2.507 1.935 -2.432 1.00 0.81 H new ATOM 0 HG21 VAL A 74 -0.849 -0.606 -2.976 1.00 1.07 H new ATOM 0 HG22 VAL A 74 -2.306 -0.574 -1.956 1.00 1.07 H new ATOM 0 HG23 VAL A 74 -2.209 -1.697 -3.334 1.00 1.07 H new ATOM 1061 N GLU A 75 -5.047 2.012 -5.313 1.00 0.33 N ATOM 1062 CA GLU A 75 -5.545 2.622 -6.542 1.00 0.46 C ATOM 1063 C GLU A 75 -4.526 3.619 -7.103 1.00 0.50 C ATOM 1064 O GLU A 75 -3.656 4.106 -6.368 1.00 0.45 O ATOM 1065 CB GLU A 75 -6.884 3.325 -6.269 1.00 0.54 C ATOM 1066 CG GLU A 75 -7.497 3.993 -7.490 1.00 0.98 C ATOM 1067 CD GLU A 75 -8.746 4.782 -7.161 1.00 1.41 C ATOM 1068 OE1 GLU A 75 -8.638 5.805 -6.457 1.00 1.87 O ATOM 1069 OE2 GLU A 75 -9.842 4.387 -7.605 1.00 1.85 O ATOM 0 H GLU A 75 -5.095 2.622 -4.497 1.00 0.33 H new ATOM 0 HA GLU A 75 -5.698 1.838 -7.284 1.00 0.46 H new ATOM 0 HB2 GLU A 75 -7.591 2.595 -5.875 1.00 0.54 H new ATOM 0 HB3 GLU A 75 -6.736 4.077 -5.494 1.00 0.54 H new ATOM 0 HG2 GLU A 75 -6.761 4.658 -7.943 1.00 0.98 H new ATOM 0 HG3 GLU A 75 -7.738 3.232 -8.232 1.00 0.98 H new ATOM 1076 N ASP A 76 -4.641 3.909 -8.404 1.00 0.61 N ATOM 1077 CA ASP A 76 -3.763 4.857 -9.095 1.00 0.65 C ATOM 1078 C ASP A 76 -2.342 4.301 -9.142 1.00 0.67 C ATOM 1079 O ASP A 76 -2.151 3.084 -9.208 1.00 0.69 O ATOM 1080 CB ASP A 76 -3.791 6.231 -8.403 1.00 0.61 C ATOM 1081 CG ASP A 76 -3.410 7.367 -9.333 1.00 1.10 C ATOM 1082 OD1 ASP A 76 -2.209 7.693 -9.416 1.00 1.94 O ATOM 1083 OD2 ASP A 76 -4.305 7.936 -9.982 1.00 1.15 O ATOM 0 H ASP A 76 -5.348 3.491 -9.008 1.00 0.61 H new ATOM 0 HA ASP A 76 -4.122 4.992 -10.115 1.00 0.65 H new ATOM 0 HB2 ASP A 76 -4.790 6.412 -8.006 1.00 0.61 H new ATOM 0 HB3 ASP A 76 -3.108 6.219 -7.554 1.00 0.61 H new ATOM 1088 N ASP A 77 -1.351 5.176 -9.110 1.00 0.70 N ATOM 1089 CA ASP A 77 0.041 4.746 -9.011 1.00 0.77 C ATOM 1090 C ASP A 77 0.374 4.348 -7.580 1.00 0.67 C ATOM 1091 O ASP A 77 1.538 4.151 -7.231 1.00 0.81 O ATOM 1092 CB ASP A 77 1.003 5.842 -9.477 1.00 0.89 C ATOM 1093 CG ASP A 77 1.025 6.001 -10.982 1.00 1.36 C ATOM 1094 OD1 ASP A 77 1.535 5.098 -11.675 1.00 1.59 O ATOM 1095 OD2 ASP A 77 0.522 7.035 -11.483 1.00 2.12 O ATOM 0 H ASP A 77 -1.480 6.187 -9.151 1.00 0.70 H new ATOM 0 HA ASP A 77 0.163 3.883 -9.665 1.00 0.77 H new ATOM 0 HB2 ASP A 77 0.716 6.789 -9.020 1.00 0.89 H new ATOM 0 HB3 ASP A 77 2.008 5.610 -9.126 1.00 0.89 H new ATOM 1100 N GLY A 78 -0.656 4.219 -6.758 1.00 0.51 N ATOM 1101 CA GLY A 78 -0.460 3.861 -5.376 1.00 0.44 C ATOM 1102 C GLY A 78 -0.732 5.019 -4.443 1.00 0.33 C ATOM 1103 O GLY A 78 -0.208 5.061 -3.336 1.00 0.35 O ATOM 0 H GLY A 78 -1.629 4.358 -7.029 1.00 0.51 H new ATOM 0 HA2 GLY A 78 -1.117 3.029 -5.121 1.00 0.44 H new ATOM 0 HA3 GLY A 78 0.564 3.514 -5.234 1.00 0.44 H new ATOM 1107 N LEU A 79 -1.539 5.971 -4.894 1.00 0.27 N ATOM 1108 CA LEU A 79 -1.830 7.159 -4.096 1.00 0.22 C ATOM 1109 C LEU A 79 -2.935 6.888 -3.091 1.00 0.19 C ATOM 1110 O LEU A 79 -3.049 7.576 -2.081 1.00 0.22 O ATOM 1111 CB LEU A 79 -2.249 8.328 -4.984 1.00 0.26 C ATOM 1112 CG LEU A 79 -1.326 8.633 -6.165 1.00 0.32 C ATOM 1113 CD1 LEU A 79 -1.766 9.908 -6.865 1.00 1.10 C ATOM 1114 CD2 LEU A 79 0.120 8.743 -5.710 1.00 0.94 C ATOM 0 H LEU A 79 -2.002 5.946 -5.802 1.00 0.27 H new ATOM 0 HA LEU A 79 -0.914 7.417 -3.564 1.00 0.22 H new ATOM 0 HB2 LEU A 79 -3.248 8.126 -5.371 1.00 0.26 H new ATOM 0 HB3 LEU A 79 -2.322 9.222 -4.365 1.00 0.26 H new ATOM 0 HG LEU A 79 -1.394 7.807 -6.873 1.00 0.32 H new ATOM 0 HD11 LEU A 79 -1.099 10.112 -7.703 1.00 1.10 H new ATOM 0 HD12 LEU A 79 -2.785 9.788 -7.233 1.00 1.10 H new ATOM 0 HD13 LEU A 79 -1.730 10.740 -6.162 1.00 1.10 H new ATOM 0 HD21 LEU A 79 0.756 8.960 -6.568 1.00 0.94 H new ATOM 0 HD22 LEU A 79 0.211 9.546 -4.978 1.00 0.94 H new ATOM 0 HD23 LEU A 79 0.431 7.802 -5.257 1.00 0.94 H new ATOM 1126 N VAL A 80 -3.757 5.900 -3.378 1.00 0.19 N ATOM 1127 CA VAL A 80 -4.856 5.557 -2.493 1.00 0.20 C ATOM 1128 C VAL A 80 -4.740 4.106 -2.074 1.00 0.20 C ATOM 1129 O VAL A 80 -4.984 3.201 -2.871 1.00 0.27 O ATOM 1130 CB VAL A 80 -6.226 5.795 -3.164 1.00 0.27 C ATOM 1131 CG1 VAL A 80 -7.362 5.459 -2.211 1.00 0.28 C ATOM 1132 CG2 VAL A 80 -6.340 7.231 -3.652 1.00 0.33 C ATOM 0 H VAL A 80 -3.687 5.320 -4.214 1.00 0.19 H new ATOM 0 HA VAL A 80 -4.795 6.204 -1.618 1.00 0.20 H new ATOM 0 HB VAL A 80 -6.302 5.133 -4.026 1.00 0.27 H new ATOM 0 HG11 VAL A 80 -8.317 5.635 -2.707 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -7.293 4.412 -1.918 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -7.292 6.089 -1.325 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -7.312 7.379 -4.122 1.00 0.33 H new ATOM 0 HG22 VAL A 80 -6.238 7.912 -2.807 1.00 0.33 H new ATOM 0 HG23 VAL A 80 -5.552 7.432 -4.377 1.00 0.33 H new ATOM 1142 N GLY A 81 -4.347 3.887 -0.833 1.00 0.18 N ATOM 1143 CA GLY A 81 -4.151 2.541 -0.359 1.00 0.21 C ATOM 1144 C GLY A 81 -5.248 2.109 0.581 1.00 0.20 C ATOM 1145 O GLY A 81 -5.620 2.844 1.495 1.00 0.26 O ATOM 0 H GLY A 81 -4.161 4.618 -0.146 1.00 0.18 H new ATOM 0 HA2 GLY A 81 -4.112 1.859 -1.209 1.00 0.21 H new ATOM 0 HA3 GLY A 81 -3.189 2.472 0.150 1.00 0.21 H new ATOM 1149 N ILE A 82 -5.757 0.912 0.363 1.00 0.18 N ATOM 1150 CA ILE A 82 -6.846 0.389 1.157 1.00 0.17 C ATOM 1151 C ILE A 82 -6.307 -0.501 2.260 1.00 0.17 C ATOM 1152 O ILE A 82 -5.606 -1.482 1.994 1.00 0.19 O ATOM 1153 CB ILE A 82 -7.859 -0.407 0.296 1.00 0.19 C ATOM 1154 CG1 ILE A 82 -8.825 0.530 -0.435 1.00 0.26 C ATOM 1155 CG2 ILE A 82 -8.630 -1.398 1.150 1.00 0.20 C ATOM 1156 CD1 ILE A 82 -8.166 1.385 -1.490 1.00 0.30 C ATOM 0 H ILE A 82 -5.428 0.279 -0.366 1.00 0.18 H new ATOM 0 HA ILE A 82 -7.370 1.240 1.592 1.00 0.17 H new ATOM 0 HB ILE A 82 -7.292 -0.960 -0.453 1.00 0.19 H new ATOM 0 HG12 ILE A 82 -9.610 -0.065 -0.902 1.00 0.26 H new ATOM 0 HG13 ILE A 82 -9.309 1.179 0.295 1.00 0.26 H new ATOM 0 HG21 ILE A 82 -9.335 -1.946 0.525 1.00 0.20 H new ATOM 0 HG22 ILE A 82 -7.934 -2.099 1.612 1.00 0.20 H new ATOM 0 HG23 ILE A 82 -9.175 -0.862 1.927 1.00 0.20 H new ATOM 0 HD11 ILE A 82 -8.914 2.021 -1.963 1.00 0.30 H new ATOM 0 HD12 ILE A 82 -7.400 2.008 -1.027 1.00 0.30 H new ATOM 0 HD13 ILE A 82 -7.707 0.744 -2.243 1.00 0.30 H new ATOM 1168 N ASN A 83 -6.615 -0.132 3.493 1.00 0.18 N ATOM 1169 CA ASN A 83 -6.281 -0.943 4.658 1.00 0.21 C ATOM 1170 C ASN A 83 -4.775 -1.139 4.777 1.00 0.22 C ATOM 1171 O ASN A 83 -4.302 -2.196 5.197 1.00 0.29 O ATOM 1172 CB ASN A 83 -7.009 -2.292 4.582 1.00 0.23 C ATOM 1173 CG ASN A 83 -8.476 -2.176 4.955 1.00 0.28 C ATOM 1174 OD1 ASN A 83 -8.861 -1.316 5.750 1.00 0.34 O ATOM 1175 ND2 ASN A 83 -9.307 -3.028 4.377 1.00 0.29 N ATOM 0 H ASN A 83 -7.102 0.736 3.717 1.00 0.18 H new ATOM 0 HA ASN A 83 -6.613 -0.418 5.554 1.00 0.21 H new ATOM 0 HB2 ASN A 83 -6.924 -2.692 3.572 1.00 0.23 H new ATOM 0 HB3 ASN A 83 -6.522 -3.003 5.249 1.00 0.23 H new ATOM 0 HD21 ASN A 83 -10.305 -2.987 4.584 1.00 0.29 H new ATOM 0 HD22 ASN A 83 -8.950 -3.726 3.724 1.00 0.29 H new ATOM 1182 N CYS A 84 -4.031 -0.107 4.401 1.00 0.22 N ATOM 1183 CA CYS A 84 -2.577 -0.141 4.459 1.00 0.23 C ATOM 1184 C CYS A 84 -2.096 -0.130 5.902 1.00 0.25 C ATOM 1185 O CYS A 84 -1.972 0.924 6.523 1.00 0.33 O ATOM 1186 CB CYS A 84 -1.992 1.050 3.707 1.00 0.26 C ATOM 1187 SG CYS A 84 -2.490 1.143 1.963 1.00 0.81 S ATOM 0 H CYS A 84 -4.415 0.770 4.050 1.00 0.22 H new ATOM 0 HA CYS A 84 -2.237 -1.063 3.987 1.00 0.23 H new ATOM 0 HB2 CYS A 84 -2.296 1.968 4.210 1.00 0.26 H new ATOM 0 HB3 CYS A 84 -0.904 1.002 3.761 1.00 0.26 H new ATOM 1192 N THR A 85 -1.837 -1.311 6.434 1.00 0.25 N ATOM 1193 CA THR A 85 -1.383 -1.444 7.803 1.00 0.28 C ATOM 1194 C THR A 85 0.138 -1.332 7.862 1.00 0.24 C ATOM 1195 O THR A 85 0.844 -2.026 7.127 1.00 0.23 O ATOM 1196 CB THR A 85 -1.846 -2.787 8.397 1.00 0.36 C ATOM 1197 OG1 THR A 85 -3.265 -2.917 8.219 1.00 0.43 O ATOM 1198 CG2 THR A 85 -1.507 -2.881 9.878 1.00 0.44 C ATOM 0 H THR A 85 -1.935 -2.195 5.934 1.00 0.25 H new ATOM 0 HA THR A 85 -1.818 -0.639 8.396 1.00 0.28 H new ATOM 0 HB THR A 85 -1.326 -3.593 7.879 1.00 0.36 H new ATOM 0 HG1 THR A 85 -3.565 -3.771 8.594 1.00 0.43 H new ATOM 0 HG21 THR A 85 -1.846 -3.840 10.269 1.00 0.44 H new ATOM 0 HG22 THR A 85 -0.428 -2.796 10.010 1.00 0.44 H new ATOM 0 HG23 THR A 85 -2.003 -2.074 10.417 1.00 0.44 H new ATOM 1206 N PRO A 86 0.655 -0.429 8.715 1.00 0.26 N ATOM 1207 CA PRO A 86 2.096 -0.181 8.839 1.00 0.28 C ATOM 1208 C PRO A 86 2.865 -1.431 9.237 1.00 0.33 C ATOM 1209 O PRO A 86 2.515 -2.109 10.205 1.00 0.39 O ATOM 1210 CB PRO A 86 2.186 0.878 9.943 1.00 0.37 C ATOM 1211 CG PRO A 86 0.843 1.516 9.964 1.00 0.35 C ATOM 1212 CD PRO A 86 -0.120 0.422 9.635 1.00 0.29 C ATOM 0 HA PRO A 86 2.536 0.135 7.893 1.00 0.28 H new ATOM 0 HB2 PRO A 86 2.425 0.427 10.906 1.00 0.37 H new ATOM 0 HB3 PRO A 86 2.968 1.607 9.730 1.00 0.37 H new ATOM 0 HG2 PRO A 86 0.628 1.948 10.941 1.00 0.35 H new ATOM 0 HG3 PRO A 86 0.781 2.326 9.237 1.00 0.35 H new ATOM 0 HD2 PRO A 86 -0.432 -0.124 10.525 1.00 0.29 H new ATOM 0 HD3 PRO A 86 -1.025 0.807 9.165 1.00 0.29 H new ATOM 1220 N ILE A 87 3.908 -1.733 8.487 1.00 0.37 N ATOM 1221 CA ILE A 87 4.717 -2.905 8.738 1.00 0.47 C ATOM 1222 C ILE A 87 6.001 -2.530 9.466 1.00 0.57 C ATOM 1223 O ILE A 87 6.529 -1.431 9.279 1.00 0.56 O ATOM 1224 CB ILE A 87 5.062 -3.631 7.426 1.00 0.47 C ATOM 1225 CG1 ILE A 87 5.467 -2.631 6.340 1.00 0.41 C ATOM 1226 CG2 ILE A 87 3.883 -4.472 6.968 1.00 0.53 C ATOM 1227 CD1 ILE A 87 6.027 -3.275 5.092 1.00 0.49 C ATOM 0 H ILE A 87 4.215 -1.174 7.691 1.00 0.37 H new ATOM 0 HA ILE A 87 4.134 -3.577 9.368 1.00 0.47 H new ATOM 0 HB ILE A 87 5.911 -4.290 7.609 1.00 0.47 H new ATOM 0 HG12 ILE A 87 4.598 -2.032 6.069 1.00 0.41 H new ATOM 0 HG13 ILE A 87 6.211 -1.947 6.749 1.00 0.41 H new ATOM 0 HG21 ILE A 87 4.138 -4.981 6.039 1.00 0.53 H new ATOM 0 HG22 ILE A 87 3.644 -5.211 7.733 1.00 0.53 H new ATOM 0 HG23 ILE A 87 3.019 -3.828 6.803 1.00 0.53 H new ATOM 0 HD11 ILE A 87 6.290 -2.502 4.370 1.00 0.49 H new ATOM 0 HD12 ILE A 87 6.916 -3.851 5.348 1.00 0.49 H new ATOM 0 HD13 ILE A 87 5.278 -3.937 4.657 1.00 0.49 H new ATOM 1239 N PRO A 88 6.509 -3.430 10.321 1.00 0.73 N ATOM 1240 CA PRO A 88 7.745 -3.207 11.072 1.00 0.86 C ATOM 1241 C PRO A 88 8.969 -3.177 10.165 1.00 0.92 C ATOM 1242 O PRO A 88 8.968 -3.759 9.076 1.00 0.96 O ATOM 1243 CB PRO A 88 7.818 -4.418 12.009 1.00 1.05 C ATOM 1244 CG PRO A 88 6.453 -5.002 12.008 1.00 1.04 C ATOM 1245 CD PRO A 88 5.927 -4.741 10.636 1.00 0.85 C ATOM 0 HA PRO A 88 7.738 -2.247 11.589 1.00 0.86 H new ATOM 0 HB2 PRO A 88 8.555 -5.141 11.659 1.00 1.05 H new ATOM 0 HB3 PRO A 88 8.117 -4.119 13.014 1.00 1.05 H new ATOM 0 HG2 PRO A 88 6.480 -6.070 12.225 1.00 1.04 H new ATOM 0 HG3 PRO A 88 5.824 -4.538 12.768 1.00 1.04 H new ATOM 0 HD2 PRO A 88 6.242 -5.507 9.927 1.00 0.85 H new ATOM 0 HD3 PRO A 88 4.837 -4.718 10.616 1.00 0.85 H new