USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 485 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 58 SER OG : rot 75:sc= 1.54 USER MOD Set 1.2: A 60 TYR OH : rot 141:sc= 0.485 USER MOD Set 2.1: A 28 TYR OH : rot 63:sc= 2.05 USER MOD Set 2.2: A 30 HIS : no HD1:sc= 0 X(o=2.1,f=1.8) USER MOD Single : A 4 ASN : amide:sc=-0.00327 X(o=-0.0033,f=-0.49) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0163 K(o=-0.016,f=-1.1) USER MOD Single : A 26 ASN : amide:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 178:sc= 1.25 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0351 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0.051 K(o=0.051,f=-2.2) USER MOD Single : A 54 ASN : amide:sc= -0.0236 K(o=-0.024,f=-1.2) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 -1.190 3.978 10.666 1.00 0.00 N ATOM 48 CA ASN A 4 -1.705 2.647 10.373 1.00 0.00 C ATOM 49 C ASN A 4 -2.565 2.661 9.113 1.00 0.00 C ATOM 50 O ASN A 4 -3.056 3.708 8.696 1.00 0.00 O ATOM 51 CB ASN A 4 -2.490 2.084 11.543 1.00 0.00 C ATOM 52 CG ASN A 4 -1.700 2.001 12.819 1.00 0.00 C ATOM 53 OD1 ASN A 4 -0.752 1.217 12.936 1.00 0.00 O ATOM 54 ND2 ASN A 4 -2.136 2.746 13.803 1.00 0.00 N ATOM 0 HA ASN A 4 -0.847 1.997 10.201 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.370 2.705 11.711 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.848 1.088 11.283 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.689 2.695 14.718 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.923 3.378 13.654 1.00 0.00 H new ATOM 61 N GLY A 5 -2.744 1.488 8.511 1.00 0.00 N ATOM 62 CA GLY A 5 -3.576 1.381 7.328 1.00 0.00 C ATOM 63 C GLY A 5 -4.099 -0.026 7.112 1.00 0.00 C ATOM 64 O GLY A 5 -3.766 -0.943 7.863 1.00 0.00 O ATOM 0 H GLY A 5 -2.327 0.611 8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.417 2.068 7.416 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.002 1.690 6.455 1.00 0.00 H new ATOM 68 N THR A 6 -4.924 -0.198 6.083 1.00 0.00 N ATOM 69 CA THR A 6 -5.507 -1.498 5.780 1.00 0.00 C ATOM 70 C THR A 6 -5.327 -1.853 4.309 1.00 0.00 C ATOM 71 O THR A 6 -5.608 -1.042 3.426 1.00 0.00 O ATOM 72 CB THR A 6 -7.006 -1.540 6.129 1.00 0.00 C ATOM 73 OG1 THR A 6 -7.183 -1.276 7.526 1.00 0.00 O ATOM 74 CG2 THR A 6 -7.594 -2.903 5.795 1.00 0.00 C ATOM 0 H THR A 6 -5.203 0.548 5.446 1.00 0.00 H new ATOM 0 HA THR A 6 -4.981 -2.229 6.394 1.00 0.00 H new ATOM 0 HB THR A 6 -7.521 -0.780 5.541 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.138 -1.302 7.745 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.654 -2.914 6.048 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.473 -3.100 4.730 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.076 -3.673 6.367 1.00 0.00 H new ATOM 82 N ILE A 7 -4.857 -3.068 4.051 1.00 0.00 N ATOM 83 CA ILE A 7 -4.874 -3.625 2.704 1.00 0.00 C ATOM 84 C ILE A 7 -6.061 -4.561 2.511 1.00 0.00 C ATOM 85 O ILE A 7 -6.238 -5.521 3.261 1.00 0.00 O ATOM 86 CB ILE A 7 -3.573 -4.386 2.391 1.00 0.00 C ATOM 87 CG1 ILE A 7 -2.389 -3.419 2.327 1.00 0.00 C ATOM 88 CG2 ILE A 7 -3.708 -5.155 1.086 1.00 0.00 C ATOM 89 CD1 ILE A 7 -1.050 -4.101 2.168 1.00 0.00 C ATOM 0 H ILE A 7 -4.459 -3.687 4.758 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.964 -2.784 2.016 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.389 -5.101 3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.538 -2.733 1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.374 -2.818 3.236 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.779 -5.687 0.880 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.526 -5.871 1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.915 -4.459 0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.261 -3.350 2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.878 -4.766 3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.044 -4.680 1.244 1.00 0.00 H new ATOM 101 N THR A 8 -6.875 -4.276 1.498 1.00 0.00 N ATOM 102 CA THR A 8 -8.098 -5.031 1.266 1.00 0.00 C ATOM 103 C THR A 8 -7.895 -6.088 0.186 1.00 0.00 C ATOM 104 O THR A 8 -8.602 -7.096 0.147 1.00 0.00 O ATOM 105 CB THR A 8 -9.262 -4.110 0.855 1.00 0.00 C ATOM 106 OG1 THR A 8 -8.935 -3.438 -0.368 1.00 0.00 O ATOM 107 CG2 THR A 8 -9.533 -3.078 1.940 1.00 0.00 C ATOM 0 H THR A 8 -6.708 -3.527 0.826 1.00 0.00 H new ATOM 0 HA THR A 8 -8.349 -5.520 2.208 1.00 0.00 H new ATOM 0 HB THR A 8 -10.155 -4.719 0.715 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.677 -2.854 -0.629 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.358 -2.436 1.633 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.794 -3.586 2.868 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.641 -2.472 2.097 1.00 0.00 H new ATOM 115 N THR A 9 -6.923 -5.854 -0.691 1.00 0.00 N ATOM 116 CA THR A 9 -6.587 -6.814 -1.734 1.00 0.00 C ATOM 117 C THR A 9 -5.082 -6.868 -1.968 1.00 0.00 C ATOM 118 O THR A 9 -4.434 -5.835 -2.140 1.00 0.00 O ATOM 119 CB THR A 9 -7.293 -6.476 -3.061 1.00 0.00 C ATOM 120 OG1 THR A 9 -8.713 -6.494 -2.867 1.00 0.00 O ATOM 121 CG2 THR A 9 -6.918 -7.485 -4.136 1.00 0.00 C ATOM 0 H THR A 9 -6.355 -5.007 -0.699 1.00 0.00 H new ATOM 0 HA THR A 9 -6.932 -7.788 -1.388 1.00 0.00 H new ATOM 0 HB THR A 9 -6.976 -5.484 -3.382 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.161 -6.277 -3.711 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.426 -7.231 -5.066 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.840 -7.465 -4.294 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.220 -8.483 -3.819 1.00 0.00 H new ATOM 129 N TRP A 10 -4.532 -8.076 -1.973 1.00 0.00 N ATOM 130 CA TRP A 10 -3.124 -8.273 -2.303 1.00 0.00 C ATOM 131 C TRP A 10 -2.915 -9.598 -3.027 1.00 0.00 C ATOM 132 O TRP A 10 -3.253 -10.661 -2.508 1.00 0.00 O ATOM 133 CB TRP A 10 -2.267 -8.225 -1.036 1.00 0.00 C ATOM 134 CG TRP A 10 -0.798 -8.362 -1.301 1.00 0.00 C ATOM 135 CD1 TRP A 10 -0.007 -7.484 -1.977 1.00 0.00 C ATOM 136 CD2 TRP A 10 0.052 -9.442 -0.895 1.00 0.00 C ATOM 137 NE1 TRP A 10 1.285 -7.947 -2.020 1.00 0.00 N ATOM 138 CE2 TRP A 10 1.347 -9.148 -1.360 1.00 0.00 C ATOM 139 CE3 TRP A 10 -0.156 -10.628 -0.181 1.00 0.00 C ATOM 140 CZ2 TRP A 10 2.425 -9.993 -1.140 1.00 0.00 C ATOM 141 CZ3 TRP A 10 0.925 -11.473 0.041 1.00 0.00 C ATOM 142 CH2 TRP A 10 2.177 -11.164 -0.424 1.00 0.00 C ATOM 0 H TRP A 10 -5.038 -8.934 -1.753 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.817 -7.466 -2.968 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.448 -7.282 -0.520 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.583 -9.022 -0.363 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.347 -6.557 -2.416 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.070 -7.475 -2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.138 -10.882 0.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.412 -9.755 -1.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.776 -12.391 0.590 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.993 -11.845 -0.231 1.00 0.00 H new ATOM 153 N PHE A 11 -2.355 -9.528 -4.231 1.00 0.00 N ATOM 154 CA PHE A 11 -2.077 -10.724 -5.016 1.00 0.00 C ATOM 155 C PHE A 11 -0.573 -10.956 -5.138 1.00 0.00 C ATOM 156 O PHE A 11 0.114 -10.266 -5.892 1.00 0.00 O ATOM 157 CB PHE A 11 -2.710 -10.614 -6.403 1.00 0.00 C ATOM 158 CG PHE A 11 -4.212 -10.648 -6.389 1.00 0.00 C ATOM 159 CD1 PHE A 11 -4.896 -11.246 -5.341 1.00 0.00 C ATOM 160 CD2 PHE A 11 -4.944 -10.083 -7.422 1.00 0.00 C ATOM 161 CE1 PHE A 11 -6.278 -11.277 -5.326 1.00 0.00 C ATOM 162 CE2 PHE A 11 -6.324 -10.112 -7.410 1.00 0.00 C ATOM 163 CZ PHE A 11 -6.992 -10.711 -6.361 1.00 0.00 C ATOM 0 H PHE A 11 -2.085 -8.655 -4.684 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.515 -11.578 -4.499 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.381 -9.685 -6.869 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.343 -11.430 -7.025 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.343 -11.692 -4.528 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.428 -9.614 -8.247 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.799 -11.745 -4.503 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.881 -9.666 -8.221 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.072 -10.736 -6.351 1.00 0.00 H new ATOM 173 N LYS A 12 -0.068 -11.931 -4.391 1.00 0.00 N ATOM 174 CA LYS A 12 1.357 -12.239 -4.394 1.00 0.00 C ATOM 175 C LYS A 12 1.811 -12.699 -5.776 1.00 0.00 C ATOM 176 O LYS A 12 2.887 -12.328 -6.242 1.00 0.00 O ATOM 177 CB LYS A 12 1.678 -13.308 -3.348 1.00 0.00 C ATOM 178 CG LYS A 12 3.160 -13.628 -3.211 1.00 0.00 C ATOM 179 CD LYS A 12 3.409 -14.625 -2.087 1.00 0.00 C ATOM 180 CE LYS A 12 4.885 -14.972 -1.973 1.00 0.00 C ATOM 181 NZ LYS A 12 5.137 -15.989 -0.915 1.00 0.00 N ATOM 0 H LYS A 12 -0.625 -12.523 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 12 1.899 -11.328 -4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.299 -12.978 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.143 -14.223 -3.605 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.535 -14.035 -4.150 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.716 -12.711 -3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.057 -14.208 -1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.833 -15.532 -2.269 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.244 -15.348 -2.931 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.454 -14.069 -1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.155 -16.198 -0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.818 -15.621 0.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.615 -16.860 -1.139 1.00 0.00 H new ATOM 195 N ASP A 13 0.983 -13.510 -6.426 1.00 0.00 N ATOM 196 CA ASP A 13 1.353 -14.123 -7.696 1.00 0.00 C ATOM 197 C ASP A 13 1.267 -13.111 -8.835 1.00 0.00 C ATOM 198 O ASP A 13 2.041 -13.168 -9.790 1.00 0.00 O ATOM 199 CB ASP A 13 0.459 -15.330 -7.992 1.00 0.00 C ATOM 200 CG ASP A 13 0.738 -16.548 -7.122 1.00 0.00 C ATOM 201 OD1 ASP A 13 1.759 -16.572 -6.477 1.00 0.00 O ATOM 202 OD2 ASP A 13 -0.138 -17.370 -6.988 1.00 0.00 O ATOM 0 H ASP A 13 0.051 -13.758 -6.094 1.00 0.00 H new ATOM 0 HA ASP A 13 2.385 -14.464 -7.617 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.582 -15.036 -7.861 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.582 -15.610 -9.038 1.00 0.00 H new ATOM 207 N LYS A 14 0.321 -12.184 -8.725 1.00 0.00 N ATOM 208 CA LYS A 14 0.010 -11.275 -9.820 1.00 0.00 C ATOM 209 C LYS A 14 0.708 -9.933 -9.627 1.00 0.00 C ATOM 210 O LYS A 14 0.950 -9.204 -10.588 1.00 0.00 O ATOM 211 CB LYS A 14 -1.502 -11.072 -9.937 1.00 0.00 C ATOM 212 CG LYS A 14 -2.297 -12.358 -10.116 1.00 0.00 C ATOM 213 CD LYS A 14 -1.925 -13.065 -11.410 1.00 0.00 C ATOM 214 CE LYS A 14 -2.725 -14.345 -11.593 1.00 0.00 C ATOM 215 NZ LYS A 14 -2.347 -15.065 -12.841 1.00 0.00 N ATOM 0 H LYS A 14 -0.244 -12.043 -7.887 1.00 0.00 H new ATOM 0 HA LYS A 14 0.375 -11.723 -10.744 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.858 -10.561 -9.043 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.704 -10.414 -10.782 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.113 -13.022 -9.271 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.363 -12.131 -10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.103 -12.399 -12.254 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.860 -13.297 -11.406 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.565 -14.998 -10.735 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.788 -14.107 -11.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.916 -15.932 -12.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.523 -14.452 -13.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.338 -15.315 -12.806 1.00 0.00 H new ATOM 229 N GLY A 15 1.031 -9.613 -8.378 1.00 0.00 N ATOM 230 CA GLY A 15 1.656 -8.338 -8.075 1.00 0.00 C ATOM 231 C GLY A 15 0.673 -7.187 -8.116 1.00 0.00 C ATOM 232 O GLY A 15 1.046 -6.052 -8.419 1.00 0.00 O ATOM 0 H GLY A 15 0.871 -10.214 -7.570 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.113 -8.387 -7.087 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.459 -8.152 -8.788 1.00 0.00 H new ATOM 236 N PHE A 16 -0.589 -7.474 -7.812 1.00 0.00 N ATOM 237 CA PHE A 16 -1.602 -6.434 -7.685 1.00 0.00 C ATOM 238 C PHE A 16 -2.028 -6.264 -6.230 1.00 0.00 C ATOM 239 O PHE A 16 -2.514 -7.203 -5.600 1.00 0.00 O ATOM 240 CB PHE A 16 -2.816 -6.759 -8.557 1.00 0.00 C ATOM 241 CG PHE A 16 -2.564 -6.605 -10.029 1.00 0.00 C ATOM 242 CD1 PHE A 16 -1.787 -7.527 -10.714 1.00 0.00 C ATOM 243 CD2 PHE A 16 -3.100 -5.537 -10.732 1.00 0.00 C ATOM 244 CE1 PHE A 16 -1.554 -7.386 -12.069 1.00 0.00 C ATOM 245 CE2 PHE A 16 -2.870 -5.395 -12.086 1.00 0.00 C ATOM 246 CZ PHE A 16 -2.095 -6.321 -12.756 1.00 0.00 C ATOM 0 H PHE A 16 -0.934 -8.420 -7.649 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.167 -5.495 -8.027 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.131 -7.783 -8.357 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.642 -6.109 -8.269 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.359 -8.364 -10.183 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.705 -4.807 -10.214 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.947 -8.112 -12.590 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.296 -4.559 -12.621 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.913 -6.211 -13.815 1.00 0.00 H new ATOM 256 N GLY A 17 -1.841 -5.059 -5.701 1.00 0.00 N ATOM 257 CA GLY A 17 -2.233 -4.780 -4.331 1.00 0.00 C ATOM 258 C GLY A 17 -2.795 -3.382 -4.163 1.00 0.00 C ATOM 259 O GLY A 17 -2.470 -2.478 -4.932 1.00 0.00 O ATOM 0 H GLY A 17 -1.425 -4.270 -6.196 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.979 -5.509 -4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.370 -4.902 -3.677 1.00 0.00 H new ATOM 263 N PHE A 18 -3.641 -3.204 -3.154 1.00 0.00 N ATOM 264 CA PHE A 18 -4.258 -1.909 -2.893 1.00 0.00 C ATOM 265 C PHE A 18 -4.131 -1.534 -1.419 1.00 0.00 C ATOM 266 O PHE A 18 -4.144 -2.401 -0.543 1.00 0.00 O ATOM 267 CB PHE A 18 -5.729 -1.922 -3.311 1.00 0.00 C ATOM 268 CG PHE A 18 -5.940 -2.174 -4.777 1.00 0.00 C ATOM 269 CD1 PHE A 18 -6.005 -3.469 -5.270 1.00 0.00 C ATOM 270 CD2 PHE A 18 -6.073 -1.118 -5.666 1.00 0.00 C ATOM 271 CE1 PHE A 18 -6.200 -3.703 -6.618 1.00 0.00 C ATOM 272 CE2 PHE A 18 -6.269 -1.349 -7.013 1.00 0.00 C ATOM 273 CZ PHE A 18 -6.331 -2.644 -7.490 1.00 0.00 C ATOM 0 H PHE A 18 -3.915 -3.940 -2.504 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.733 -1.159 -3.485 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.252 -2.689 -2.741 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.181 -0.966 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.902 -4.304 -4.593 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.023 -0.103 -5.300 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.250 -4.716 -6.988 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.374 -0.517 -7.694 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.482 -2.826 -8.544 1.00 0.00 H new ATOM 283 N ILE A 19 -4.009 -0.238 -1.153 1.00 0.00 N ATOM 284 CA ILE A 19 -3.871 0.251 0.213 1.00 0.00 C ATOM 285 C ILE A 19 -4.923 1.312 0.527 1.00 0.00 C ATOM 286 O ILE A 19 -5.156 2.222 -0.268 1.00 0.00 O ATOM 287 CB ILE A 19 -2.470 0.838 0.463 1.00 0.00 C ATOM 288 CG1 ILE A 19 -1.398 -0.237 0.270 1.00 0.00 C ATOM 289 CG2 ILE A 19 -2.385 1.435 1.860 1.00 0.00 C ATOM 290 CD1 ILE A 19 0.012 0.306 0.235 1.00 0.00 C ATOM 0 H ILE A 19 -4.003 0.492 -1.865 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.017 -0.605 0.871 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.293 1.633 -0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.477 -0.965 1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.595 -0.770 -0.660 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.388 1.845 2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.125 2.229 1.962 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.581 0.659 2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.715 -0.515 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.110 1.011 -0.590 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.230 0.814 1.174 1.00 0.00 H new ATOM 302 N LYS A 20 -5.552 1.187 1.689 1.00 0.00 N ATOM 303 CA LYS A 20 -6.458 2.217 2.184 1.00 0.00 C ATOM 304 C LYS A 20 -5.792 3.051 3.273 1.00 0.00 C ATOM 305 O LYS A 20 -5.363 2.521 4.298 1.00 0.00 O ATOM 306 CB LYS A 20 -7.748 1.589 2.714 1.00 0.00 C ATOM 307 CG LYS A 20 -8.796 2.594 3.172 1.00 0.00 C ATOM 308 CD LYS A 20 -10.034 1.895 3.712 1.00 0.00 C ATOM 309 CE LYS A 20 -11.085 2.899 4.162 1.00 0.00 C ATOM 310 NZ LYS A 20 -12.315 2.230 4.667 1.00 0.00 N ATOM 0 H LYS A 20 -5.452 0.382 2.307 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.706 2.875 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.180 0.963 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.502 0.933 3.549 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.373 3.237 3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.074 3.238 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.453 1.247 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.757 1.256 4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.669 3.533 4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.344 3.552 3.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.005 2.950 4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.727 1.645 3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.074 1.627 5.479 1.00 0.00 H new ATOM 324 N ASP A 21 -5.712 4.358 3.046 1.00 0.00 N ATOM 325 CA ASP A 21 -4.936 5.237 3.912 1.00 0.00 C ATOM 326 C ASP A 21 -5.792 5.760 5.062 1.00 0.00 C ATOM 327 O ASP A 21 -7.012 5.602 5.062 1.00 0.00 O ATOM 328 CB ASP A 21 -4.357 6.407 3.111 1.00 0.00 C ATOM 329 CG ASP A 21 -3.142 7.066 3.751 1.00 0.00 C ATOM 330 OD1 ASP A 21 -2.712 6.602 4.780 1.00 0.00 O ATOM 331 OD2 ASP A 21 -2.562 7.925 3.130 1.00 0.00 O ATOM 0 H ASP A 21 -6.175 4.831 2.270 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.113 4.658 4.330 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.082 6.051 2.118 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.134 7.159 2.976 1.00 0.00 H new ATOM 336 N GLU A 22 -5.142 6.381 6.042 1.00 0.00 N ATOM 337 CA GLU A 22 -5.853 7.070 7.113 1.00 0.00 C ATOM 338 C GLU A 22 -6.666 8.237 6.561 1.00 0.00 C ATOM 339 O GLU A 22 -7.628 8.685 7.183 1.00 0.00 O ATOM 340 CB GLU A 22 -4.872 7.564 8.177 1.00 0.00 C ATOM 341 CG GLU A 22 -4.243 6.460 9.016 1.00 0.00 C ATOM 342 CD GLU A 22 -3.291 7.021 10.034 1.00 0.00 C ATOM 343 OE1 GLU A 22 -3.063 8.208 10.016 1.00 0.00 O ATOM 344 OE2 GLU A 22 -2.879 6.287 10.901 1.00 0.00 O ATOM 0 H GLU A 22 -4.125 6.421 6.116 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.540 6.361 7.574 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.078 8.128 7.687 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.392 8.255 8.840 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.026 5.894 9.521 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.714 5.763 8.366 1.00 0.00 H new ATOM 351 N ASN A 23 -6.271 8.726 5.389 1.00 0.00 N ATOM 352 CA ASN A 23 -6.992 9.808 4.730 1.00 0.00 C ATOM 353 C ASN A 23 -8.177 9.265 3.934 1.00 0.00 C ATOM 354 O ASN A 23 -9.025 10.026 3.470 1.00 0.00 O ATOM 355 CB ASN A 23 -6.079 10.619 3.830 1.00 0.00 C ATOM 356 CG ASN A 23 -5.078 11.454 4.579 1.00 0.00 C ATOM 357 OD1 ASN A 23 -5.289 11.818 5.742 1.00 0.00 O ATOM 358 ND2 ASN A 23 -4.030 11.831 3.893 1.00 0.00 N ATOM 0 H ASN A 23 -5.456 8.390 4.877 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.369 10.470 5.509 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.547 9.942 3.162 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.687 11.272 3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.341 12.454 4.315 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.902 11.502 2.936 1.00 0.00 H new ATOM 365 N GLY A 24 -8.226 7.946 3.781 1.00 0.00 N ATOM 366 CA GLY A 24 -9.332 7.321 3.080 1.00 0.00 C ATOM 367 C GLY A 24 -9.041 7.114 1.607 1.00 0.00 C ATOM 368 O GLY A 24 -9.881 6.601 0.868 1.00 0.00 O ATOM 0 H GLY A 24 -7.519 7.299 4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.554 6.359 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.223 7.940 3.188 1.00 0.00 H new ATOM 372 N ASP A 25 -7.849 7.516 1.179 1.00 0.00 N ATOM 373 CA ASP A 25 -7.436 7.341 -0.209 1.00 0.00 C ATOM 374 C ASP A 25 -7.128 5.876 -0.504 1.00 0.00 C ATOM 375 O ASP A 25 -6.580 5.166 0.339 1.00 0.00 O ATOM 376 CB ASP A 25 -6.215 8.210 -0.522 1.00 0.00 C ATOM 377 CG ASP A 25 -6.517 9.698 -0.635 1.00 0.00 C ATOM 378 OD1 ASP A 25 -7.672 10.051 -0.669 1.00 0.00 O ATOM 379 OD2 ASP A 25 -5.601 10.478 -0.529 1.00 0.00 O ATOM 0 H ASP A 25 -7.152 7.965 1.773 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.262 7.655 -0.847 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.468 8.061 0.258 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.771 7.869 -1.457 1.00 0.00 H new ATOM 384 N ASN A 26 -7.484 5.430 -1.704 1.00 0.00 N ATOM 385 CA ASN A 26 -7.168 4.075 -2.141 1.00 0.00 C ATOM 386 C ASN A 26 -6.062 4.087 -3.194 1.00 0.00 C ATOM 387 O ASN A 26 -6.221 4.666 -4.268 1.00 0.00 O ATOM 388 CB ASN A 26 -8.397 3.362 -2.674 1.00 0.00 C ATOM 389 CG ASN A 26 -9.472 3.160 -1.644 1.00 0.00 C ATOM 390 OD1 ASN A 26 -9.297 2.421 -0.668 1.00 0.00 O ATOM 391 ND2 ASN A 26 -10.615 3.746 -1.899 1.00 0.00 N ATOM 0 H ASN A 26 -7.992 5.987 -2.391 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.812 3.526 -1.269 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.806 3.935 -3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.100 2.391 -3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.412 3.602 -1.279 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.709 4.347 -2.718 1.00 0.00 H new ATOM 398 N ARG A 27 -4.945 3.442 -2.875 1.00 0.00 N ATOM 399 CA ARG A 27 -3.778 3.457 -3.751 1.00 0.00 C ATOM 400 C ARG A 27 -3.493 2.062 -4.298 1.00 0.00 C ATOM 401 O ARG A 27 -3.618 1.066 -3.585 1.00 0.00 O ATOM 402 CB ARG A 27 -2.555 4.054 -3.072 1.00 0.00 C ATOM 403 CG ARG A 27 -2.664 5.535 -2.744 1.00 0.00 C ATOM 404 CD ARG A 27 -1.466 6.103 -2.073 1.00 0.00 C ATOM 405 NE ARG A 27 -1.545 7.531 -1.810 1.00 0.00 N ATOM 406 CZ ARG A 27 -1.929 8.073 -0.638 1.00 0.00 C ATOM 407 NH1 ARG A 27 -2.307 7.314 0.368 1.00 0.00 N ATOM 408 NH2 ARG A 27 -1.939 9.389 -0.532 1.00 0.00 N ATOM 0 H ARG A 27 -4.823 2.903 -2.018 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.012 4.108 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.366 3.505 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.689 3.902 -3.717 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.845 6.087 -3.666 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.532 5.690 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.311 5.580 -1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.591 5.908 -2.693 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.292 8.167 -2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.312 6.299 0.267 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.595 7.741 1.249 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.661 9.967 -1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.225 9.828 0.343 1.00 0.00 H new ATOM 422 N TYR A 28 -3.108 1.997 -5.567 1.00 0.00 N ATOM 423 CA TYR A 28 -2.634 0.753 -6.161 1.00 0.00 C ATOM 424 C TYR A 28 -1.109 0.717 -6.205 1.00 0.00 C ATOM 425 O TYR A 28 -0.465 1.683 -6.616 1.00 0.00 O ATOM 426 CB TYR A 28 -3.207 0.576 -7.568 1.00 0.00 C ATOM 427 CG TYR A 28 -2.563 -0.543 -8.356 1.00 0.00 C ATOM 428 CD1 TYR A 28 -2.788 -1.871 -8.022 1.00 0.00 C ATOM 429 CD2 TYR A 28 -1.735 -0.268 -9.434 1.00 0.00 C ATOM 430 CE1 TYR A 28 -2.202 -2.896 -8.739 1.00 0.00 C ATOM 431 CE2 TYR A 28 -1.145 -1.285 -10.159 1.00 0.00 C ATOM 432 CZ TYR A 28 -1.381 -2.599 -9.807 1.00 0.00 C ATOM 433 OH TYR A 28 -0.795 -3.615 -10.527 1.00 0.00 O ATOM 0 H TYR A 28 -3.115 2.793 -6.205 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.980 -0.071 -5.537 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.277 0.384 -7.492 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.088 1.510 -8.118 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.432 -2.107 -7.188 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.548 0.759 -9.711 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.386 -3.924 -8.465 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.503 -1.054 -10.996 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.491 -4.155 -10.957 1.00 0.00 H new ATOM 443 N PHE A 29 -0.536 -0.405 -5.780 1.00 0.00 N ATOM 444 CA PHE A 29 0.912 -0.537 -5.689 1.00 0.00 C ATOM 445 C PHE A 29 1.374 -1.871 -6.268 1.00 0.00 C ATOM 446 O PHE A 29 0.582 -2.800 -6.423 1.00 0.00 O ATOM 447 CB PHE A 29 1.366 -0.416 -4.233 1.00 0.00 C ATOM 448 CG PHE A 29 1.006 -1.608 -3.392 1.00 0.00 C ATOM 449 CD1 PHE A 29 -0.203 -1.655 -2.718 1.00 0.00 C ATOM 450 CD2 PHE A 29 1.875 -2.680 -3.278 1.00 0.00 C ATOM 451 CE1 PHE A 29 -0.536 -2.749 -1.941 1.00 0.00 C ATOM 452 CE2 PHE A 29 1.547 -3.778 -2.504 1.00 0.00 C ATOM 453 CZ PHE A 29 0.339 -3.813 -1.837 1.00 0.00 C ATOM 0 H PHE A 29 -1.054 -1.236 -5.493 1.00 0.00 H new ATOM 0 HA PHE A 29 1.362 0.267 -6.271 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.447 -0.277 -4.208 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.919 0.476 -3.794 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.893 -0.828 -2.800 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.820 -2.658 -3.800 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.479 -2.772 -1.416 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.235 -4.607 -2.422 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.078 -4.671 -1.235 1.00 0.00 H new ATOM 463 N HIS A 30 2.662 -1.956 -6.588 1.00 0.00 N ATOM 464 CA HIS A 30 3.267 -3.221 -6.990 1.00 0.00 C ATOM 465 C HIS A 30 4.188 -3.755 -5.896 1.00 0.00 C ATOM 466 O HIS A 30 4.775 -2.986 -5.135 1.00 0.00 O ATOM 467 CB HIS A 30 4.046 -3.059 -8.300 1.00 0.00 C ATOM 468 CG HIS A 30 3.223 -2.513 -9.425 1.00 0.00 C ATOM 469 ND1 HIS A 30 3.025 -1.161 -9.613 1.00 0.00 N ATOM 470 CD2 HIS A 30 2.548 -3.135 -10.420 1.00 0.00 C ATOM 471 CE1 HIS A 30 2.263 -0.975 -10.678 1.00 0.00 C ATOM 472 NE2 HIS A 30 1.960 -2.157 -11.184 1.00 0.00 N ATOM 0 H HIS A 30 3.306 -1.165 -6.577 1.00 0.00 H new ATOM 0 HA HIS A 30 2.463 -3.940 -7.149 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.895 -2.398 -8.128 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.451 -4.027 -8.594 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.484 -4.201 -10.583 1.00 0.00 H new ATOM 0 HE1 HIS A 30 1.943 -0.020 -11.067 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.382 -2.317 -12.009 1.00 0.00 H new ATOM 479 N VAL A 31 4.306 -5.076 -5.824 1.00 0.00 N ATOM 480 CA VAL A 31 5.185 -5.713 -4.848 1.00 0.00 C ATOM 481 C VAL A 31 6.627 -5.258 -5.030 1.00 0.00 C ATOM 482 O VAL A 31 7.431 -5.319 -4.098 1.00 0.00 O ATOM 483 CB VAL A 31 5.124 -7.249 -4.949 1.00 0.00 C ATOM 484 CG1 VAL A 31 3.721 -7.748 -4.641 1.00 0.00 C ATOM 485 CG2 VAL A 31 5.560 -7.709 -6.332 1.00 0.00 C ATOM 0 H VAL A 31 3.805 -5.727 -6.429 1.00 0.00 H new ATOM 0 HA VAL A 31 4.833 -5.410 -3.862 1.00 0.00 H new ATOM 0 HB VAL A 31 5.809 -7.670 -4.213 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.697 -8.835 -4.717 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.442 -7.449 -3.631 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.017 -7.318 -5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.511 -8.797 -6.386 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.899 -7.278 -7.084 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.583 -7.382 -6.518 1.00 0.00 H new ATOM 495 N ILE A 32 6.952 -4.801 -6.236 1.00 0.00 N ATOM 496 CA ILE A 32 8.280 -4.276 -6.522 1.00 0.00 C ATOM 497 C ILE A 32 8.449 -2.869 -5.959 1.00 0.00 C ATOM 498 O ILE A 32 9.568 -2.385 -5.790 1.00 0.00 O ATOM 499 CB ILE A 32 8.565 -4.251 -8.035 1.00 0.00 C ATOM 500 CG1 ILE A 32 7.601 -3.296 -8.744 1.00 0.00 C ATOM 501 CG2 ILE A 32 8.457 -5.651 -8.619 1.00 0.00 C ATOM 502 CD1 ILE A 32 7.937 -3.056 -10.198 1.00 0.00 C ATOM 0 H ILE A 32 6.312 -4.784 -7.030 1.00 0.00 H new ATOM 0 HA ILE A 32 8.993 -4.945 -6.040 1.00 0.00 H new ATOM 0 HB ILE A 32 9.582 -3.891 -8.191 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.590 -3.699 -8.676 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.599 -2.341 -8.219 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.661 -5.616 -9.689 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.181 -6.305 -8.133 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.451 -6.037 -8.454 1.00 0.00 H new ATOM 0 HD11 ILE A 32 7.209 -2.370 -10.631 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.934 -2.623 -10.274 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.910 -4.002 -10.739 1.00 0.00 H new ATOM 514 N LYS A 33 7.328 -2.216 -5.665 1.00 0.00 N ATOM 515 CA LYS A 33 7.351 -0.889 -5.066 1.00 0.00 C ATOM 516 C LYS A 33 7.267 -0.977 -3.545 1.00 0.00 C ATOM 517 O LYS A 33 7.127 0.037 -2.861 1.00 0.00 O ATOM 518 CB LYS A 33 6.204 -0.034 -5.611 1.00 0.00 C ATOM 519 CG LYS A 33 6.222 0.152 -7.122 1.00 0.00 C ATOM 520 CD LYS A 33 7.487 0.863 -7.577 1.00 0.00 C ATOM 521 CE LYS A 33 7.488 1.084 -9.083 1.00 0.00 C ATOM 522 NZ LYS A 33 8.736 1.749 -9.547 1.00 0.00 N ATOM 0 H LYS A 33 6.393 -2.586 -5.833 1.00 0.00 H new ATOM 0 HA LYS A 33 8.297 -0.416 -5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.257 -0.492 -5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.240 0.946 -5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.153 -0.820 -7.611 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.349 0.727 -7.430 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.571 1.823 -7.067 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.359 0.274 -7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.377 0.126 -9.590 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.628 1.693 -9.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.696 1.881 -10.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.829 2.675 -9.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.556 1.156 -9.305 1.00 0.00 H new ATOM 536 N VAL A 34 7.356 -2.196 -3.022 1.00 0.00 N ATOM 537 CA VAL A 34 7.310 -2.414 -1.581 1.00 0.00 C ATOM 538 C VAL A 34 8.698 -2.709 -1.024 1.00 0.00 C ATOM 539 O VAL A 34 9.466 -3.469 -1.616 1.00 0.00 O ATOM 540 CB VAL A 34 6.363 -3.573 -1.215 1.00 0.00 C ATOM 541 CG1 VAL A 34 6.291 -3.746 0.295 1.00 0.00 C ATOM 542 CG2 VAL A 34 4.976 -3.330 -1.790 1.00 0.00 C ATOM 0 H VAL A 34 7.460 -3.047 -3.574 1.00 0.00 H new ATOM 0 HA VAL A 34 6.932 -1.494 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 34 6.759 -4.491 -1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.618 -4.569 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.285 -3.965 0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.918 -2.828 0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.321 -4.159 -1.522 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.572 -2.402 -1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.040 -3.255 -2.876 1.00 0.00 H new ATOM 552 N ALA A 35 9.014 -2.104 0.115 1.00 0.00 N ATOM 553 CA ALA A 35 10.312 -2.300 0.750 1.00 0.00 C ATOM 554 C ALA A 35 10.433 -3.707 1.326 1.00 0.00 C ATOM 555 O ALA A 35 11.480 -4.344 1.216 1.00 0.00 O ATOM 556 CB ALA A 35 10.527 -1.261 1.841 1.00 0.00 C ATOM 0 H ALA A 35 8.389 -1.474 0.618 1.00 0.00 H new ATOM 0 HA ALA A 35 11.084 -2.178 -0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.500 -1.419 2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.491 -0.263 1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.744 -1.356 2.594 1.00 0.00 H new ATOM 562 N ASN A 36 9.357 -4.186 1.939 1.00 0.00 N ATOM 563 CA ASN A 36 9.310 -5.552 2.447 1.00 0.00 C ATOM 564 C ASN A 36 7.993 -6.227 2.073 1.00 0.00 C ATOM 565 O ASN A 36 7.062 -6.313 2.873 1.00 0.00 O ATOM 566 CB ASN A 36 9.517 -5.596 3.949 1.00 0.00 C ATOM 567 CG ASN A 36 10.894 -5.179 4.383 1.00 0.00 C ATOM 568 OD1 ASN A 36 11.862 -5.939 4.263 1.00 0.00 O ATOM 569 ND2 ASN A 36 10.974 -4.007 4.961 1.00 0.00 N ATOM 0 H ASN A 36 8.505 -3.648 2.096 1.00 0.00 H new ATOM 0 HA ASN A 36 10.128 -6.101 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.783 -4.947 4.427 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.325 -6.609 4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.865 -3.684 5.338 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.145 -3.417 5.035 1.00 0.00 H new ATOM 576 N PRO A 37 7.913 -6.718 0.827 1.00 0.00 N ATOM 577 CA PRO A 37 6.704 -7.363 0.307 1.00 0.00 C ATOM 578 C PRO A 37 6.395 -8.676 1.017 1.00 0.00 C ATOM 579 O PRO A 37 5.271 -9.176 0.956 1.00 0.00 O ATOM 580 CB PRO A 37 7.011 -7.578 -1.178 1.00 0.00 C ATOM 581 CG PRO A 37 8.500 -7.587 -1.253 1.00 0.00 C ATOM 582 CD PRO A 37 8.956 -6.599 -0.213 1.00 0.00 C ATOM 0 HA PRO A 37 5.814 -6.755 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.590 -8.516 -1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.587 -6.782 -1.790 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.898 -8.582 -1.052 1.00 0.00 H new ATOM 0 HG3 PRO A 37 8.846 -7.300 -2.246 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.944 -6.846 0.175 1.00 0.00 H new ATOM 0 HD3 PRO A 37 9.015 -5.587 -0.614 1.00 0.00 H new ATOM 590 N ASP A 38 7.398 -9.229 1.690 1.00 0.00 N ATOM 591 CA ASP A 38 7.209 -10.432 2.490 1.00 0.00 C ATOM 592 C ASP A 38 6.365 -10.138 3.727 1.00 0.00 C ATOM 593 O ASP A 38 5.673 -11.015 4.243 1.00 0.00 O ATOM 594 CB ASP A 38 8.560 -11.024 2.901 1.00 0.00 C ATOM 595 CG ASP A 38 9.322 -11.696 1.768 1.00 0.00 C ATOM 596 OD1 ASP A 38 8.737 -11.922 0.736 1.00 0.00 O ATOM 597 OD2 ASP A 38 10.518 -11.833 1.882 1.00 0.00 O ATOM 0 H ASP A 38 8.350 -8.863 1.697 1.00 0.00 H new ATOM 0 HA ASP A 38 6.679 -11.162 1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.179 -10.230 3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.397 -11.752 3.696 1.00 0.00 H new ATOM 602 N LEU A 39 6.430 -8.897 4.198 1.00 0.00 N ATOM 603 CA LEU A 39 5.769 -8.516 5.441 1.00 0.00 C ATOM 604 C LEU A 39 4.393 -7.921 5.167 1.00 0.00 C ATOM 605 O LEU A 39 3.636 -7.629 6.092 1.00 0.00 O ATOM 606 CB LEU A 39 6.637 -7.519 6.221 1.00 0.00 C ATOM 607 CG LEU A 39 8.019 -8.041 6.634 1.00 0.00 C ATOM 608 CD1 LEU A 39 8.797 -6.946 7.352 1.00 0.00 C ATOM 609 CD2 LEU A 39 7.856 -9.262 7.527 1.00 0.00 C ATOM 0 H LEU A 39 6.933 -8.138 3.738 1.00 0.00 H new ATOM 0 HA LEU A 39 5.635 -9.414 6.045 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.771 -6.625 5.613 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.097 -7.216 7.118 1.00 0.00 H new ATOM 0 HG LEU A 39 8.579 -8.330 5.745 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.777 -7.326 7.641 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.921 -6.092 6.687 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.251 -6.636 8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.838 -9.632 7.820 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.291 -8.988 8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.322 -10.041 6.984 1.00 0.00 H new ATOM 621 N ILE A 40 4.075 -7.744 3.888 1.00 0.00 N ATOM 622 CA ILE A 40 2.768 -7.236 3.489 1.00 0.00 C ATOM 623 C ILE A 40 1.650 -8.154 3.970 1.00 0.00 C ATOM 624 O ILE A 40 1.650 -9.352 3.686 1.00 0.00 O ATOM 625 CB ILE A 40 2.667 -7.075 1.962 1.00 0.00 C ATOM 626 CG1 ILE A 40 3.551 -5.919 1.486 1.00 0.00 C ATOM 627 CG2 ILE A 40 1.222 -6.850 1.545 1.00 0.00 C ATOM 628 CD1 ILE A 40 3.068 -4.558 1.931 1.00 0.00 C ATOM 0 H ILE A 40 4.705 -7.945 3.111 1.00 0.00 H new ATOM 0 HA ILE A 40 2.655 -6.257 3.955 1.00 0.00 H new ATOM 0 HB ILE A 40 3.020 -7.993 1.493 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.565 -6.073 1.856 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.602 -5.938 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.169 -6.738 0.462 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.618 -7.704 1.852 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.842 -5.947 2.022 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.745 -3.791 1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.066 -4.381 1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.044 -4.519 3.020 1.00 0.00 H new ATOM 640 N LYS A 41 0.695 -7.585 4.698 1.00 0.00 N ATOM 641 CA LYS A 41 -0.468 -8.334 5.158 1.00 0.00 C ATOM 642 C LYS A 41 -1.758 -7.589 4.833 1.00 0.00 C ATOM 643 O LYS A 41 -1.730 -6.456 4.351 1.00 0.00 O ATOM 644 CB LYS A 41 -0.375 -8.600 6.662 1.00 0.00 C ATOM 645 CG LYS A 41 0.823 -9.442 7.079 1.00 0.00 C ATOM 646 CD LYS A 41 0.672 -10.885 6.619 1.00 0.00 C ATOM 647 CE LYS A 41 1.805 -11.756 7.144 1.00 0.00 C ATOM 648 NZ LYS A 41 1.660 -13.174 6.717 1.00 0.00 N ATOM 0 H LYS A 41 0.704 -6.606 4.982 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.482 -9.290 4.634 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.332 -7.645 7.186 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.287 -9.101 6.987 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.734 -9.017 6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.931 -9.413 8.163 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.283 -11.281 6.964 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.657 -10.922 5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.758 -11.365 6.787 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.827 -11.705 8.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.451 -13.733 7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.763 -13.555 7.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.665 -13.226 5.678 1.00 0.00 H new ATOM 662 N LYS A 42 -2.891 -8.233 5.097 1.00 0.00 N ATOM 663 CA LYS A 42 -4.191 -7.595 4.931 1.00 0.00 C ATOM 664 C LYS A 42 -4.402 -6.509 5.979 1.00 0.00 C ATOM 665 O LYS A 42 -4.163 -5.329 5.721 1.00 0.00 O ATOM 666 CB LYS A 42 -5.312 -8.632 5.011 1.00 0.00 C ATOM 667 CG LYS A 42 -5.352 -9.608 3.842 1.00 0.00 C ATOM 668 CD LYS A 42 -6.517 -10.577 3.969 1.00 0.00 C ATOM 669 CE LYS A 42 -6.541 -11.570 2.817 1.00 0.00 C ATOM 670 NZ LYS A 42 -7.674 -12.527 2.930 1.00 0.00 N ATOM 0 H LYS A 42 -2.934 -9.197 5.427 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.214 -7.130 3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.202 -9.197 5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.268 -8.112 5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.437 -9.055 2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.416 -10.165 3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.443 -11.115 4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.454 -10.021 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.616 -11.029 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.601 -12.122 2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.653 -13.186 2.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.589 -13.062 3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.573 -12.003 2.926 1.00 0.00 H new ATOM 684 N ASP A 43 -4.850 -6.913 7.162 1.00 0.00 N ATOM 685 CA ASP A 43 -5.162 -5.966 8.227 1.00 0.00 C ATOM 686 C ASP A 43 -3.913 -5.615 9.027 1.00 0.00 C ATOM 687 O ASP A 43 -3.857 -4.579 9.689 1.00 0.00 O ATOM 688 CB ASP A 43 -6.241 -6.534 9.151 1.00 0.00 C ATOM 689 CG ASP A 43 -7.627 -6.621 8.524 1.00 0.00 C ATOM 690 OD1 ASP A 43 -7.824 -6.034 7.486 1.00 0.00 O ATOM 691 OD2 ASP A 43 -8.424 -7.392 9.000 1.00 0.00 O ATOM 0 H ASP A 43 -5.006 -7.890 7.408 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.541 -5.054 7.766 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.938 -7.530 9.473 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.299 -5.914 10.046 1.00 0.00 H new ATOM 696 N ALA A 44 -2.911 -6.487 8.962 1.00 0.00 N ATOM 697 CA ALA A 44 -1.783 -6.425 9.884 1.00 0.00 C ATOM 698 C ALA A 44 -0.716 -5.459 9.379 1.00 0.00 C ATOM 699 O ALA A 44 0.143 -5.016 10.140 1.00 0.00 O ATOM 700 CB ALA A 44 -1.189 -7.810 10.086 1.00 0.00 C ATOM 0 H ALA A 44 -2.858 -7.244 8.281 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.148 -6.056 10.842 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.348 -7.748 10.777 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.948 -8.475 10.498 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.844 -8.201 9.129 1.00 0.00 H new ATOM 706 N ALA A 45 -0.777 -5.138 8.090 1.00 0.00 N ATOM 707 CA ALA A 45 0.123 -4.151 7.506 1.00 0.00 C ATOM 708 C ALA A 45 -0.305 -2.733 7.871 1.00 0.00 C ATOM 709 O ALA A 45 -1.420 -2.513 8.345 1.00 0.00 O ATOM 710 CB ALA A 45 0.177 -4.316 5.995 1.00 0.00 C ATOM 0 H ALA A 45 -1.440 -5.547 7.431 1.00 0.00 H new ATOM 0 HA ALA A 45 1.120 -4.317 7.915 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.853 -3.573 5.572 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.538 -5.315 5.751 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.821 -4.179 5.578 1.00 0.00 H new ATOM 716 N VAL A 46 0.588 -1.775 7.648 1.00 0.00 N ATOM 717 CA VAL A 46 0.290 -0.374 7.918 1.00 0.00 C ATOM 718 C VAL A 46 0.522 0.486 6.680 1.00 0.00 C ATOM 719 O VAL A 46 1.078 0.023 5.684 1.00 0.00 O ATOM 720 CB VAL A 46 1.143 0.171 9.079 1.00 0.00 C ATOM 721 CG1 VAL A 46 0.871 -0.615 10.354 1.00 0.00 C ATOM 722 CG2 VAL A 46 2.621 0.117 8.727 1.00 0.00 C ATOM 0 H VAL A 46 1.525 -1.944 7.281 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.762 -0.324 8.199 1.00 0.00 H new ATOM 0 HB VAL A 46 0.868 1.212 9.249 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.482 -0.217 11.164 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.183 -0.527 10.618 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.119 -1.664 10.194 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.208 0.506 9.559 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.911 -0.915 8.530 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.806 0.721 7.839 1.00 0.00 H new ATOM 732 N THR A 47 0.092 1.743 6.751 1.00 0.00 N ATOM 733 CA THR A 47 0.262 2.671 5.640 1.00 0.00 C ATOM 734 C THR A 47 1.676 3.239 5.609 1.00 0.00 C ATOM 735 O THR A 47 2.564 2.761 6.316 1.00 0.00 O ATOM 736 CB THR A 47 -0.746 3.832 5.716 1.00 0.00 C ATOM 737 OG1 THR A 47 -0.732 4.563 4.482 1.00 0.00 O ATOM 738 CG2 THR A 47 -0.395 4.770 6.860 1.00 0.00 C ATOM 0 H THR A 47 -0.376 2.141 7.566 1.00 0.00 H new ATOM 0 HA THR A 47 0.081 2.105 4.726 1.00 0.00 H new ATOM 0 HB THR A 47 -1.739 3.419 5.891 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.397 5.282 4.520 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.119 5.584 6.898 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.418 4.220 7.801 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.603 5.179 6.702 1.00 0.00 H new ATOM 746 N PHE A 48 1.880 4.261 4.786 1.00 0.00 N ATOM 747 CA PHE A 48 3.207 4.572 4.265 1.00 0.00 C ATOM 748 C PHE A 48 3.296 6.036 3.844 1.00 0.00 C ATOM 749 O PHE A 48 2.323 6.779 3.937 1.00 0.00 O ATOM 750 CB PHE A 48 3.544 3.658 3.085 1.00 0.00 C ATOM 751 CG PHE A 48 2.722 3.926 1.858 1.00 0.00 C ATOM 752 CD1 PHE A 48 1.402 3.509 1.785 1.00 0.00 C ATOM 753 CD2 PHE A 48 3.268 4.596 0.772 1.00 0.00 C ATOM 754 CE1 PHE A 48 0.644 3.753 0.656 1.00 0.00 C ATOM 755 CE2 PHE A 48 2.512 4.842 -0.358 1.00 0.00 C ATOM 756 CZ PHE A 48 1.201 4.421 -0.417 1.00 0.00 C ATOM 0 H PHE A 48 1.143 4.889 4.465 1.00 0.00 H new ATOM 0 HA PHE A 48 3.933 4.401 5.059 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.599 3.774 2.837 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.400 2.621 3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.961 2.987 2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.295 4.929 0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -0.383 3.422 0.612 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.949 5.365 -1.196 1.00 0.00 H new ATOM 0 HZ PHE A 48 0.610 4.613 -1.301 1.00 0.00 H new ATOM 766 N GLU A 49 4.476 6.440 3.381 1.00 0.00 N ATOM 767 CA GLU A 49 4.695 7.814 2.949 1.00 0.00 C ATOM 768 C GLU A 49 3.660 8.230 1.908 1.00 0.00 C ATOM 769 O GLU A 49 3.361 7.498 0.965 1.00 0.00 O ATOM 770 CB GLU A 49 6.108 7.982 2.386 1.00 0.00 C ATOM 771 CG GLU A 49 7.208 7.980 3.437 1.00 0.00 C ATOM 772 CD GLU A 49 8.565 8.134 2.808 1.00 0.00 C ATOM 773 OE1 GLU A 49 8.636 8.217 1.606 1.00 0.00 O ATOM 774 OE2 GLU A 49 9.521 8.281 3.534 1.00 0.00 O ATOM 0 H GLU A 49 5.293 5.835 3.296 1.00 0.00 H new ATOM 0 HA GLU A 49 4.586 8.461 3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.300 7.179 1.675 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.155 8.918 1.830 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.039 8.791 4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.171 7.050 4.004 1.00 0.00 H new ATOM 781 N PRO A 50 3.097 9.436 2.083 1.00 0.00 N ATOM 782 CA PRO A 50 1.980 9.914 1.261 1.00 0.00 C ATOM 783 C PRO A 50 2.402 10.213 -0.173 1.00 0.00 C ATOM 784 O PRO A 50 3.540 10.610 -0.426 1.00 0.00 O ATOM 785 CB PRO A 50 1.502 11.176 1.988 1.00 0.00 C ATOM 786 CG PRO A 50 2.680 11.612 2.791 1.00 0.00 C ATOM 787 CD PRO A 50 3.364 10.341 3.218 1.00 0.00 C ATOM 0 HA PRO A 50 1.195 9.165 1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.195 11.948 1.283 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.643 10.966 2.625 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.348 12.239 2.200 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.371 12.201 3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.432 10.489 3.376 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.954 9.954 4.151 1.00 0.00 H new ATOM 795 N THR A 51 1.478 10.022 -1.109 1.00 0.00 N ATOM 796 CA THR A 51 1.749 10.291 -2.516 1.00 0.00 C ATOM 797 C THR A 51 0.454 10.491 -3.296 1.00 0.00 C ATOM 798 O THR A 51 -0.603 9.995 -2.904 1.00 0.00 O ATOM 799 CB THR A 51 2.557 9.151 -3.163 1.00 0.00 C ATOM 800 OG1 THR A 51 2.850 9.485 -4.526 1.00 0.00 O ATOM 801 CG2 THR A 51 1.772 7.850 -3.122 1.00 0.00 C ATOM 0 H THR A 51 0.535 9.682 -0.918 1.00 0.00 H new ATOM 0 HA THR A 51 2.338 11.207 -2.555 1.00 0.00 H new ATOM 0 HB THR A 51 3.484 9.021 -2.605 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.366 8.760 -4.937 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.359 7.056 -3.584 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.557 7.587 -2.086 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.836 7.973 -3.667 1.00 0.00 H new ATOM 809 N THR A 52 0.544 11.220 -4.404 1.00 0.00 N ATOM 810 CA THR A 52 -0.628 11.516 -5.220 1.00 0.00 C ATOM 811 C THR A 52 -0.239 11.747 -6.675 1.00 0.00 C ATOM 812 O THR A 52 0.875 12.179 -6.970 1.00 0.00 O ATOM 813 CB THR A 52 -1.381 12.753 -4.698 1.00 0.00 C ATOM 814 OG1 THR A 52 -2.590 12.932 -5.449 1.00 0.00 O ATOM 815 CG2 THR A 52 -0.519 13.999 -4.829 1.00 0.00 C ATOM 0 H THR A 52 1.415 11.616 -4.757 1.00 0.00 H new ATOM 0 HA THR A 52 -1.285 10.649 -5.155 1.00 0.00 H new ATOM 0 HB THR A 52 -1.617 12.597 -3.645 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.069 13.719 -5.115 1.00 0.00 H new ATOM 0 HG21 THR A 52 -1.069 14.863 -4.455 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.395 13.872 -4.249 1.00 0.00 H new ATOM 0 HG23 THR A 52 -0.265 14.157 -5.877 1.00 0.00 H new ATOM 823 N ASN A 53 -1.165 11.456 -7.584 1.00 0.00 N ATOM 824 CA ASN A 53 -0.923 11.642 -9.010 1.00 0.00 C ATOM 825 C ASN A 53 -2.195 12.091 -9.723 1.00 0.00 C ATOM 826 O ASN A 53 -3.303 11.739 -9.319 1.00 0.00 O ATOM 827 CB ASN A 53 -0.376 10.380 -9.651 1.00 0.00 C ATOM 828 CG ASN A 53 0.230 10.606 -11.010 1.00 0.00 C ATOM 829 OD1 ASN A 53 0.609 11.728 -11.364 1.00 0.00 O ATOM 830 ND2 ASN A 53 0.247 9.563 -11.799 1.00 0.00 N ATOM 0 H ASN A 53 -2.090 11.090 -7.358 1.00 0.00 H new ATOM 0 HA ASN A 53 -0.171 12.424 -9.114 1.00 0.00 H new ATOM 0 HB2 ASN A 53 0.378 9.947 -8.994 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -1.180 9.649 -9.738 1.00 0.00 H new ATOM 0 HD21 ASN A 53 0.585 9.654 -12.757 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -0.077 8.659 -11.456 1.00 0.00 H new ATOM 837 N ASN A 54 -2.027 12.870 -10.787 1.00 0.00 N ATOM 838 CA ASN A 54 -3.161 13.450 -11.496 1.00 0.00 C ATOM 839 C ASN A 54 -3.868 12.399 -12.347 1.00 0.00 C ATOM 840 O ASN A 54 -5.029 12.563 -12.718 1.00 0.00 O ATOM 841 CB ASN A 54 -2.737 14.626 -12.356 1.00 0.00 C ATOM 842 CG ASN A 54 -2.365 15.850 -11.566 1.00 0.00 C ATOM 843 OD1 ASN A 54 -2.768 16.014 -10.408 1.00 0.00 O ATOM 844 ND2 ASN A 54 -1.664 16.746 -12.212 1.00 0.00 N ATOM 0 H ASN A 54 -1.116 13.114 -11.177 1.00 0.00 H new ATOM 0 HA ASN A 54 -3.860 13.817 -10.745 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.887 14.328 -12.969 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.549 14.878 -13.038 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.426 17.629 -11.761 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.356 16.561 -13.167 1.00 0.00 H new ATOM 851 N LYS A 55 -3.158 11.316 -12.650 1.00 0.00 N ATOM 852 CA LYS A 55 -3.719 10.230 -13.444 1.00 0.00 C ATOM 853 C LYS A 55 -4.455 9.231 -12.557 1.00 0.00 C ATOM 854 O LYS A 55 -5.154 8.347 -13.050 1.00 0.00 O ATOM 855 CB LYS A 55 -2.619 9.523 -14.239 1.00 0.00 C ATOM 856 CG LYS A 55 -1.951 10.390 -15.299 1.00 0.00 C ATOM 857 CD LYS A 55 -0.853 9.627 -16.024 1.00 0.00 C ATOM 858 CE LYS A 55 -0.196 10.487 -17.094 1.00 0.00 C ATOM 859 NZ LYS A 55 0.877 9.753 -17.817 1.00 0.00 N ATOM 0 H LYS A 55 -2.192 11.168 -12.357 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.436 10.659 -14.144 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.857 9.168 -13.545 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.045 8.644 -14.722 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.697 10.729 -16.018 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.531 11.281 -14.832 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.101 9.298 -15.307 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.271 8.730 -16.481 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.951 10.819 -17.806 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.223 11.381 -16.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.298 10.374 -18.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.611 9.458 -17.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.473 8.913 -18.278 1.00 0.00 H new ATOM 873 N GLY A 56 -4.292 9.379 -11.246 1.00 0.00 N ATOM 874 CA GLY A 56 -4.998 8.523 -10.310 1.00 0.00 C ATOM 875 C GLY A 56 -4.138 8.128 -9.125 1.00 0.00 C ATOM 876 O GLY A 56 -2.919 8.298 -9.149 1.00 0.00 O ATOM 0 H GLY A 56 -3.684 10.076 -10.815 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.890 9.038 -9.953 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -5.335 7.624 -10.827 1.00 0.00 H new ATOM 880 N LEU A 57 -4.775 7.605 -8.084 1.00 0.00 N ATOM 881 CA LEU A 57 -4.072 7.253 -6.855 1.00 0.00 C ATOM 882 C LEU A 57 -3.216 6.006 -7.055 1.00 0.00 C ATOM 883 O LEU A 57 -3.691 4.989 -7.558 1.00 0.00 O ATOM 884 CB LEU A 57 -5.072 7.037 -5.713 1.00 0.00 C ATOM 885 CG LEU A 57 -5.815 8.296 -5.250 1.00 0.00 C ATOM 886 CD1 LEU A 57 -6.926 7.919 -4.279 1.00 0.00 C ATOM 887 CD2 LEU A 57 -4.832 9.257 -4.598 1.00 0.00 C ATOM 0 H LEU A 57 -5.777 7.415 -8.066 1.00 0.00 H new ATOM 0 HA LEU A 57 -3.412 8.079 -6.592 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.807 6.297 -6.030 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.540 6.614 -4.861 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.267 8.788 -6.111 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -7.448 8.820 -3.956 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -7.630 7.250 -4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.497 7.418 -3.412 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.361 10.151 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.367 8.774 -3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.063 9.535 -5.318 1.00 0.00 H new ATOM 899 N SER A 58 -1.950 6.095 -6.657 1.00 0.00 N ATOM 900 CA SER A 58 -1.043 4.957 -6.738 1.00 0.00 C ATOM 901 C SER A 58 -0.011 5.003 -5.615 1.00 0.00 C ATOM 902 O SER A 58 0.228 6.054 -5.020 1.00 0.00 O ATOM 903 CB SER A 58 -0.356 4.929 -8.089 1.00 0.00 C ATOM 904 OG SER A 58 0.447 6.058 -8.295 1.00 0.00 O ATOM 0 H SER A 58 -1.530 6.943 -6.276 1.00 0.00 H new ATOM 0 HA SER A 58 -1.627 4.044 -6.623 1.00 0.00 H new ATOM 0 HB2 SER A 58 0.256 4.030 -8.165 1.00 0.00 H new ATOM 0 HB3 SER A 58 -1.108 4.871 -8.876 1.00 0.00 H new ATOM 0 HG SER A 58 1.268 5.976 -7.766 1.00 0.00 H new ATOM 910 N ALA A 59 0.597 3.856 -5.329 1.00 0.00 N ATOM 911 CA ALA A 59 1.388 3.692 -4.115 1.00 0.00 C ATOM 912 C ALA A 59 2.839 3.357 -4.447 1.00 0.00 C ATOM 913 O ALA A 59 3.111 2.538 -5.326 1.00 0.00 O ATOM 914 CB ALA A 59 0.783 2.610 -3.234 1.00 0.00 C ATOM 0 H ALA A 59 0.557 3.027 -5.921 1.00 0.00 H new ATOM 0 HA ALA A 59 1.376 4.637 -3.572 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.383 2.498 -2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.234 2.890 -2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.766 1.665 -3.778 1.00 0.00 H new ATOM 920 N TYR A 60 3.764 3.995 -3.741 1.00 0.00 N ATOM 921 CA TYR A 60 5.187 3.767 -3.963 1.00 0.00 C ATOM 922 C TYR A 60 5.946 3.726 -2.640 1.00 0.00 C ATOM 923 O TYR A 60 5.506 4.299 -1.643 1.00 0.00 O ATOM 924 CB TYR A 60 5.769 4.852 -4.872 1.00 0.00 C ATOM 925 CG TYR A 60 5.013 5.035 -6.170 1.00 0.00 C ATOM 926 CD1 TYR A 60 5.270 4.221 -7.263 1.00 0.00 C ATOM 927 CD2 TYR A 60 4.046 6.021 -6.297 1.00 0.00 C ATOM 928 CE1 TYR A 60 4.583 4.384 -8.450 1.00 0.00 C ATOM 929 CE2 TYR A 60 3.352 6.193 -7.480 1.00 0.00 C ATOM 930 CZ TYR A 60 3.625 5.371 -8.555 1.00 0.00 C ATOM 931 OH TYR A 60 2.938 5.537 -9.736 1.00 0.00 O ATOM 0 H TYR A 60 3.555 4.675 -3.010 1.00 0.00 H new ATOM 0 HA TYR A 60 5.300 2.800 -4.454 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.778 5.799 -4.332 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.806 4.605 -5.099 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.019 3.447 -7.185 1.00 0.00 H new ATOM 0 HD2 TYR A 60 3.832 6.665 -5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 60 4.795 3.742 -9.292 1.00 0.00 H new ATOM 0 HE2 TYR A 60 2.601 6.965 -7.563 1.00 0.00 H new ATOM 0 HH TYR A 60 1.998 5.737 -9.543 1.00 0.00 H new ATOM 941 N ALA A 61 7.088 3.047 -2.640 1.00 0.00 N ATOM 942 CA ALA A 61 7.939 2.982 -1.459 1.00 0.00 C ATOM 943 C ALA A 61 7.143 2.548 -0.232 1.00 0.00 C ATOM 944 O ALA A 61 7.163 3.216 0.802 1.00 0.00 O ATOM 945 CB ALA A 61 8.602 4.330 -1.210 1.00 0.00 C ATOM 0 H ALA A 61 7.445 2.534 -3.446 1.00 0.00 H new ATOM 0 HA ALA A 61 8.713 2.237 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 61 9.235 4.266 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 61 9.211 4.601 -2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.836 5.089 -1.054 1.00 0.00 H new ATOM 951 N VAL A 62 6.443 1.425 -0.354 1.00 0.00 N ATOM 952 CA VAL A 62 5.559 0.957 0.706 1.00 0.00 C ATOM 953 C VAL A 62 6.352 0.329 1.847 1.00 0.00 C ATOM 954 O VAL A 62 7.147 -0.588 1.635 1.00 0.00 O ATOM 955 CB VAL A 62 4.537 -0.067 0.178 1.00 0.00 C ATOM 956 CG1 VAL A 62 3.678 -0.599 1.317 1.00 0.00 C ATOM 957 CG2 VAL A 62 3.663 0.558 -0.898 1.00 0.00 C ATOM 0 H VAL A 62 6.471 0.822 -1.177 1.00 0.00 H new ATOM 0 HA VAL A 62 5.024 1.831 1.078 1.00 0.00 H new ATOM 0 HB VAL A 62 5.083 -0.901 -0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 62 2.962 -1.321 0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 62 4.315 -1.084 2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 62 3.142 0.227 1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.947 -0.180 -1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 62 3.126 1.410 -0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 62 4.288 0.892 -1.726 1.00 0.00 H new ATOM 967 N LYS A 63 6.131 0.829 3.059 1.00 0.00 N ATOM 968 CA LYS A 63 6.921 0.415 4.212 1.00 0.00 C ATOM 969 C LYS A 63 6.043 -0.268 5.256 1.00 0.00 C ATOM 970 O LYS A 63 5.021 0.275 5.673 1.00 0.00 O ATOM 971 CB LYS A 63 7.639 1.615 4.830 1.00 0.00 C ATOM 972 CG LYS A 63 8.572 1.267 5.983 1.00 0.00 C ATOM 973 CD LYS A 63 9.300 2.498 6.498 1.00 0.00 C ATOM 974 CE LYS A 63 10.230 2.150 7.651 1.00 0.00 C ATOM 975 NZ LYS A 63 11.022 3.327 8.102 1.00 0.00 N ATOM 0 H LYS A 63 5.411 1.521 3.267 1.00 0.00 H new ATOM 0 HA LYS A 63 7.668 -0.301 3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 63 8.214 2.118 4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 63 6.893 2.326 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 63 7.999 0.816 6.793 1.00 0.00 H new ATOM 0 HG3 LYS A 63 9.298 0.524 5.654 1.00 0.00 H new ATOM 0 HD2 LYS A 63 9.874 2.948 5.688 1.00 0.00 H new ATOM 0 HD3 LYS A 63 8.574 3.242 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 63 9.644 1.765 8.486 1.00 0.00 H new ATOM 0 HE3 LYS A 63 10.907 1.353 7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 11.642 3.047 8.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 11.601 3.679 7.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 10.377 4.078 8.420 1.00 0.00 H new ATOM 989 N VAL A 64 6.450 -1.463 5.674 1.00 0.00 N ATOM 990 CA VAL A 64 5.707 -2.216 6.678 1.00 0.00 C ATOM 991 C VAL A 64 6.355 -2.090 8.051 1.00 0.00 C ATOM 992 O VAL A 64 7.550 -2.339 8.211 1.00 0.00 O ATOM 993 CB VAL A 64 5.602 -3.706 6.304 1.00 0.00 C ATOM 994 CG1 VAL A 64 4.831 -4.469 7.370 1.00 0.00 C ATOM 995 CG2 VAL A 64 4.936 -3.869 4.946 1.00 0.00 C ATOM 0 H VAL A 64 7.290 -1.930 5.333 1.00 0.00 H new ATOM 0 HA VAL A 64 4.704 -1.790 6.713 1.00 0.00 H new ATOM 0 HB VAL A 64 6.609 -4.118 6.245 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.766 -5.520 7.090 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.347 -4.379 8.326 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.827 -4.055 7.459 1.00 0.00 H new ATOM 0 HG21 VAL A 64 4.870 -4.928 4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.934 -3.441 4.978 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.526 -3.355 4.187 1.00 0.00 H new ATOM 1005 N VAL A 65 5.559 -1.701 9.043 1.00 0.00 N ATOM 1006 CA VAL A 65 6.066 -1.492 10.394 1.00 0.00 C ATOM 1007 C VAL A 65 5.626 -2.615 11.326 1.00 0.00 C ATOM 1008 O VAL A 65 4.447 -2.963 11.404 1.00 0.00 O ATOM 1009 CB VAL A 65 5.596 -0.143 10.971 1.00 0.00 C ATOM 1010 CG1 VAL A 65 6.094 0.027 12.399 1.00 0.00 C ATOM 1011 CG2 VAL A 65 6.078 1.007 10.101 1.00 0.00 C ATOM 0 H VAL A 65 4.560 -1.524 8.936 1.00 0.00 H new ATOM 0 HA VAL A 65 7.154 -1.487 10.325 1.00 0.00 H new ATOM 0 HB VAL A 65 4.506 -0.134 10.981 1.00 0.00 H new ATOM 0 HG11 VAL A 65 5.753 0.985 12.792 1.00 0.00 H new ATOM 0 HG12 VAL A 65 5.703 -0.779 13.019 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.184 -0.003 12.410 1.00 0.00 H new ATOM 0 HG21 VAL A 65 5.736 1.952 10.524 1.00 0.00 H new ATOM 0 HG22 VAL A 65 7.167 1.001 10.060 1.00 0.00 H new ATOM 0 HG23 VAL A 65 5.676 0.894 9.094 1.00 0.00 H new