USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 TYR OH : rot -128:sc= 0.832 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 8:sc= 0.332 USER MOD Single : A 13 ASN : amide:sc= 0.244 K(o=0.24,f=-4.6!) USER MOD Single : A 19 HIS : no HD1:sc= -0.523 K(o=-0.52,f=0.12) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 1:sc= -0.0207 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.147 K(o=-0.15,f=-0.69) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -6.98! C(o=-7!,f=-9.2!) USER MOD Single : A 54 THR OG1 : rot -29:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.136 -5.373 -6.626 1.00 0.00 N ATOM 48 CA ALA A 4 -6.180 -4.369 -6.549 1.00 0.00 C ATOM 49 C ALA A 4 -7.405 -4.943 -5.856 1.00 0.00 C ATOM 50 O ALA A 4 -8.259 -5.578 -6.481 1.00 0.00 O ATOM 51 CB ALA A 4 -6.535 -3.857 -7.938 1.00 0.00 C ATOM 0 HA ALA A 4 -5.813 -3.526 -5.963 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.320 -3.105 -7.859 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.652 -3.413 -8.399 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.887 -4.686 -8.552 1.00 0.00 H new ATOM 57 N TYR A 5 -7.455 -4.741 -4.552 1.00 0.00 N ATOM 58 CA TYR A 5 -8.535 -5.232 -3.725 1.00 0.00 C ATOM 59 C TYR A 5 -9.314 -4.085 -3.098 1.00 0.00 C ATOM 60 O TYR A 5 -8.740 -3.183 -2.488 1.00 0.00 O ATOM 61 CB TYR A 5 -7.975 -6.178 -2.638 1.00 0.00 C ATOM 62 CG TYR A 5 -8.925 -6.487 -1.488 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.094 -7.215 -1.686 1.00 0.00 C ATOM 64 CD2 TYR A 5 -8.635 -6.056 -0.195 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.948 -7.503 -0.625 1.00 0.00 C ATOM 66 CE2 TYR A 5 -9.479 -6.338 0.863 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.631 -7.060 0.646 1.00 0.00 C ATOM 68 OH TYR A 5 -11.476 -7.346 1.710 1.00 0.00 O ATOM 0 H TYR A 5 -6.741 -4.227 -4.036 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.227 -5.790 -4.355 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.687 -7.117 -3.111 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.067 -5.736 -2.228 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.343 -7.562 -2.678 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.733 -5.490 -0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.852 -8.069 -0.793 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.235 -5.993 1.857 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.688 -6.519 2.191 1.00 0.00 H new ATOM 78 N TYR A 6 -10.614 -4.110 -3.274 1.00 0.00 N ATOM 79 CA TYR A 6 -11.470 -3.128 -2.656 1.00 0.00 C ATOM 80 C TYR A 6 -12.103 -3.727 -1.424 1.00 0.00 C ATOM 81 O TYR A 6 -12.873 -4.684 -1.516 1.00 0.00 O ATOM 82 CB TYR A 6 -12.573 -2.667 -3.623 1.00 0.00 C ATOM 83 CG TYR A 6 -12.113 -1.708 -4.698 1.00 0.00 C ATOM 84 CD1 TYR A 6 -11.460 -2.162 -5.836 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.362 -0.347 -4.579 1.00 0.00 C ATOM 86 CE1 TYR A 6 -11.057 -1.280 -6.823 1.00 0.00 C ATOM 87 CE2 TYR A 6 -11.963 0.539 -5.556 1.00 0.00 C ATOM 88 CZ TYR A 6 -11.315 0.071 -6.678 1.00 0.00 C ATOM 89 OH TYR A 6 -10.914 0.955 -7.652 1.00 0.00 O ATOM 0 H TYR A 6 -11.102 -4.802 -3.842 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.865 -2.262 -2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -13.008 -3.545 -4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.367 -2.191 -3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.264 -3.218 -5.952 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.877 0.024 -3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.544 -1.644 -7.701 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.157 1.595 -5.443 1.00 0.00 H new ATOM 0 HH TYR A 6 -11.174 1.864 -7.395 1.00 0.00 H new ATOM 99 N ASP A 7 -11.781 -3.176 -0.281 1.00 0.00 N ATOM 100 CA ASP A 7 -12.350 -3.648 0.952 1.00 0.00 C ATOM 101 C ASP A 7 -13.581 -2.825 1.274 1.00 0.00 C ATOM 102 O ASP A 7 -13.490 -1.665 1.654 1.00 0.00 O ATOM 103 CB ASP A 7 -11.325 -3.577 2.082 1.00 0.00 C ATOM 104 CG ASP A 7 -11.866 -4.086 3.387 1.00 0.00 C ATOM 105 OD1 ASP A 7 -12.336 -5.245 3.434 1.00 0.00 O ATOM 106 OD2 ASP A 7 -11.788 -3.350 4.386 1.00 0.00 O ATOM 0 H ASP A 7 -11.127 -2.400 -0.180 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.640 -4.693 0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.445 -4.159 1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -10.998 -2.545 2.207 1.00 0.00 H new ATOM 111 N ILE A 8 -14.726 -3.435 1.108 1.00 0.00 N ATOM 112 CA ILE A 8 -15.992 -2.747 1.283 1.00 0.00 C ATOM 113 C ILE A 8 -16.412 -2.659 2.731 1.00 0.00 C ATOM 114 O ILE A 8 -16.011 -3.467 3.568 1.00 0.00 O ATOM 115 CB ILE A 8 -17.153 -3.384 0.455 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.536 -4.803 0.970 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.801 -3.418 -1.023 1.00 0.00 C ATOM 118 CD1 ILE A 8 -16.512 -5.891 0.691 1.00 0.00 C ATOM 0 H ILE A 8 -14.814 -4.418 0.849 1.00 0.00 H new ATOM 0 HA ILE A 8 -15.810 -1.740 0.907 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.030 -2.751 0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.701 -4.749 2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.484 -5.093 0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.623 -3.865 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.630 -2.402 -1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.898 -4.011 -1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.872 -6.840 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.362 -5.982 -0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.567 -5.632 1.169 1.00 0.00 H new ATOM 130 N VAL A 9 -17.215 -1.665 3.011 1.00 0.00 N ATOM 131 CA VAL A 9 -17.786 -1.469 4.320 1.00 0.00 C ATOM 132 C VAL A 9 -19.220 -1.937 4.234 1.00 0.00 C ATOM 133 O VAL A 9 -19.936 -1.549 3.310 1.00 0.00 O ATOM 134 CB VAL A 9 -17.758 0.027 4.733 1.00 0.00 C ATOM 135 CG1 VAL A 9 -18.348 0.225 6.121 1.00 0.00 C ATOM 136 CG2 VAL A 9 -16.340 0.581 4.668 1.00 0.00 C ATOM 0 H VAL A 9 -17.495 -0.960 2.329 1.00 0.00 H new ATOM 0 HA VAL A 9 -17.215 -2.022 5.066 1.00 0.00 H new ATOM 0 HB VAL A 9 -18.374 0.579 4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -18.315 1.283 6.383 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -19.382 -0.119 6.129 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -17.770 -0.347 6.847 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -16.346 1.631 4.962 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -15.698 0.018 5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -15.961 0.491 3.650 1.00 0.00 H new ATOM 146 N GLY A 10 -19.660 -2.734 5.182 1.00 0.00 N ATOM 147 CA GLY A 10 -20.965 -3.313 5.038 1.00 0.00 C ATOM 148 C GLY A 10 -21.973 -2.730 5.969 1.00 0.00 C ATOM 149 O GLY A 10 -21.921 -2.917 7.190 1.00 0.00 O ATOM 0 H GLY A 10 -19.151 -2.986 6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -21.305 -3.175 4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.900 -4.387 5.210 1.00 0.00 H new ATOM 153 N SER A 11 -22.896 -2.019 5.373 1.00 0.00 N ATOM 154 CA SER A 11 -23.986 -1.377 6.048 1.00 0.00 C ATOM 155 C SER A 11 -25.104 -1.163 5.045 1.00 0.00 C ATOM 156 O SER A 11 -24.886 -0.566 3.996 1.00 0.00 O ATOM 157 CB SER A 11 -23.519 -0.055 6.627 1.00 0.00 C ATOM 158 OG SER A 11 -22.595 -0.259 7.692 1.00 0.00 O ATOM 0 H SER A 11 -22.906 -1.868 4.364 1.00 0.00 H new ATOM 0 HA SER A 11 -24.349 -1.995 6.869 1.00 0.00 H new ATOM 0 HB2 SER A 11 -23.051 0.543 5.845 1.00 0.00 H new ATOM 0 HB3 SER A 11 -24.378 0.510 6.990 1.00 0.00 H new ATOM 0 HG SER A 11 -22.364 -1.210 7.747 1.00 0.00 H new ATOM 164 N ASP A 12 -26.283 -1.650 5.352 1.00 0.00 N ATOM 165 CA ASP A 12 -27.398 -1.587 4.415 1.00 0.00 C ATOM 166 C ASP A 12 -27.903 -0.207 4.185 1.00 0.00 C ATOM 167 O ASP A 12 -28.151 0.137 3.079 1.00 0.00 O ATOM 168 CB ASP A 12 -28.533 -2.531 4.832 1.00 0.00 C ATOM 169 CG ASP A 12 -29.218 -2.122 6.127 1.00 0.00 C ATOM 170 OD1 ASP A 12 -28.547 -2.107 7.188 1.00 0.00 O ATOM 171 OD2 ASP A 12 -30.435 -1.841 6.099 1.00 0.00 O ATOM 0 H ASP A 12 -26.503 -2.096 6.242 1.00 0.00 H new ATOM 0 HA ASP A 12 -27.002 -1.926 3.458 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -29.275 -2.569 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -28.134 -3.539 4.944 1.00 0.00 H new ATOM 176 N ASN A 13 -27.996 0.603 5.189 1.00 0.00 N ATOM 177 CA ASN A 13 -28.563 1.924 4.976 1.00 0.00 C ATOM 178 C ASN A 13 -27.492 2.940 4.641 1.00 0.00 C ATOM 179 O ASN A 13 -27.788 4.017 4.118 1.00 0.00 O ATOM 180 CB ASN A 13 -29.344 2.384 6.200 1.00 0.00 C ATOM 181 CG ASN A 13 -28.480 2.528 7.456 1.00 0.00 C ATOM 182 OD1 ASN A 13 -27.494 1.806 7.642 1.00 0.00 O ATOM 183 ND2 ASN A 13 -28.844 3.455 8.320 1.00 0.00 N ATOM 0 H ASN A 13 -27.701 0.397 6.143 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.244 1.849 4.128 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -29.816 3.342 5.981 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -30.145 1.672 6.399 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -28.306 3.595 9.175 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -29.664 4.033 8.133 1.00 0.00 H new ATOM 190 N ARG A 14 -26.255 2.596 4.927 1.00 0.00 N ATOM 191 CA ARG A 14 -25.145 3.478 4.653 1.00 0.00 C ATOM 192 C ARG A 14 -23.989 2.676 4.134 1.00 0.00 C ATOM 193 O ARG A 14 -23.229 2.117 4.903 1.00 0.00 O ATOM 194 CB ARG A 14 -24.721 4.183 5.914 1.00 0.00 C ATOM 195 CG ARG A 14 -23.813 5.338 5.651 1.00 0.00 C ATOM 196 CD ARG A 14 -23.341 5.953 6.923 1.00 0.00 C ATOM 197 NE ARG A 14 -22.780 7.266 6.678 1.00 0.00 N ATOM 198 CZ ARG A 14 -22.245 8.049 7.601 1.00 0.00 C ATOM 199 NH1 ARG A 14 -21.952 7.580 8.809 1.00 0.00 N ATOM 200 NH2 ARG A 14 -21.965 9.301 7.295 1.00 0.00 N ATOM 0 H ARG A 14 -25.993 1.706 5.352 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.454 4.215 3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -25.606 4.535 6.444 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -24.218 3.473 6.571 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.956 5.004 5.066 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -24.335 6.086 5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -24.171 6.032 7.625 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -22.591 5.312 7.387 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.799 7.614 5.719 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -22.139 6.603 9.036 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -21.540 8.197 9.509 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.161 9.653 6.358 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.552 9.917 7.995 1.00 0.00 H new ATOM 214 N TRP A 15 -23.825 2.636 2.859 1.00 0.00 N ATOM 215 CA TRP A 15 -22.834 1.776 2.304 1.00 0.00 C ATOM 216 C TRP A 15 -21.578 2.533 1.871 1.00 0.00 C ATOM 217 O TRP A 15 -21.644 3.561 1.189 1.00 0.00 O ATOM 218 CB TRP A 15 -23.445 0.950 1.181 1.00 0.00 C ATOM 219 CG TRP A 15 -22.504 -0.115 0.691 1.00 0.00 C ATOM 220 CD1 TRP A 15 -21.488 0.059 -0.185 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.469 -1.501 1.074 1.00 0.00 C ATOM 222 NE1 TRP A 15 -20.819 -1.122 -0.387 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.402 -2.096 0.376 1.00 0.00 C ATOM 224 CE3 TRP A 15 -23.230 -2.291 1.938 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -21.080 -3.440 0.511 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -22.911 -3.627 2.072 1.00 0.00 C ATOM 227 CH2 TRP A 15 -21.841 -4.190 1.365 1.00 0.00 C ATOM 0 H TRP A 15 -24.358 3.183 2.183 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.495 1.091 3.081 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.367 0.486 1.532 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.713 1.606 0.353 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -21.238 0.997 -0.659 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -20.018 -1.252 -1.005 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -24.053 -1.864 2.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.259 -3.877 -0.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -23.496 -4.249 2.733 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -21.612 -5.237 1.497 1.00 0.00 H new ATOM 238 N GLY A 16 -20.424 2.011 2.294 1.00 0.00 N ATOM 239 CA GLY A 16 -19.161 2.642 1.987 1.00 0.00 C ATOM 240 C GLY A 16 -18.227 1.737 1.192 1.00 0.00 C ATOM 241 O GLY A 16 -18.047 0.563 1.527 1.00 0.00 O ATOM 0 H GLY A 16 -20.349 1.157 2.847 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.344 3.555 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.672 2.936 2.916 1.00 0.00 H new ATOM 245 N ILE A 17 -17.647 2.275 0.142 1.00 0.00 N ATOM 246 CA ILE A 17 -16.735 1.533 -0.708 1.00 0.00 C ATOM 247 C ILE A 17 -15.319 2.039 -0.491 1.00 0.00 C ATOM 248 O ILE A 17 -15.004 3.175 -0.837 1.00 0.00 O ATOM 249 CB ILE A 17 -17.134 1.724 -2.191 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.607 1.310 -2.353 1.00 0.00 C ATOM 251 CG2 ILE A 17 -16.230 0.887 -3.094 1.00 0.00 C ATOM 252 CD1 ILE A 17 -19.235 1.670 -3.673 1.00 0.00 C ATOM 0 H ILE A 17 -17.793 3.242 -0.149 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.785 0.474 -0.457 1.00 0.00 H new ATOM 0 HB ILE A 17 -17.014 2.768 -2.482 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.681 0.231 -2.216 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -19.187 1.773 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.522 1.031 -4.134 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -15.194 1.199 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -16.329 -0.166 -2.832 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -20.272 1.335 -3.686 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -19.201 2.751 -3.809 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.687 1.185 -4.481 1.00 0.00 H new ATOM 264 N ARG A 18 -14.470 1.208 0.070 1.00 0.00 N ATOM 265 CA ARG A 18 -13.121 1.628 0.385 1.00 0.00 C ATOM 266 C ARG A 18 -12.099 0.873 -0.449 1.00 0.00 C ATOM 267 O ARG A 18 -12.154 -0.349 -0.559 1.00 0.00 O ATOM 268 CB ARG A 18 -12.834 1.396 1.871 1.00 0.00 C ATOM 269 CG ARG A 18 -11.498 1.951 2.331 1.00 0.00 C ATOM 270 CD ARG A 18 -11.215 1.615 3.790 1.00 0.00 C ATOM 271 NE ARG A 18 -10.976 0.181 3.991 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.771 -0.402 3.890 1.00 0.00 C ATOM 273 NH1 ARG A 18 -8.702 0.315 3.555 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.638 -1.692 4.119 1.00 0.00 N ATOM 0 H ARG A 18 -14.687 0.242 0.317 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.039 2.690 0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.629 1.853 2.461 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.861 0.325 2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.702 1.548 1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.490 3.033 2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.345 2.178 4.129 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.058 1.931 4.404 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.775 -0.409 4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.795 1.314 3.373 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.789 -0.134 3.480 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.452 -2.251 4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.721 -2.132 4.041 1.00 0.00 H new ATOM 288 N HIS A 19 -11.192 1.600 -1.061 1.00 0.00 N ATOM 289 CA HIS A 19 -10.094 0.971 -1.763 1.00 0.00 C ATOM 290 C HIS A 19 -9.042 0.589 -0.759 1.00 0.00 C ATOM 291 O HIS A 19 -8.522 1.448 -0.045 1.00 0.00 O ATOM 292 CB HIS A 19 -9.507 1.909 -2.823 1.00 0.00 C ATOM 293 CG HIS A 19 -8.435 1.280 -3.668 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.099 1.586 -3.543 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.515 0.362 -4.659 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.402 0.887 -4.416 1.00 0.00 C ATOM 297 NE2 HIS A 19 -7.243 0.135 -5.106 1.00 0.00 N ATOM 0 H HIS A 19 -11.191 2.620 -1.088 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.457 0.083 -2.280 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.311 2.255 -3.472 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.096 2.789 -2.328 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -9.416 -0.105 -5.028 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.330 0.922 -4.545 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.984 -0.511 -5.852 1.00 0.00 H new ATOM 305 N ASP A 20 -8.744 -0.686 -0.667 1.00 0.00 N ATOM 306 CA ASP A 20 -7.759 -1.123 0.278 1.00 0.00 C ATOM 307 C ASP A 20 -6.397 -1.014 -0.365 1.00 0.00 C ATOM 308 O ASP A 20 -6.010 -1.845 -1.184 1.00 0.00 O ATOM 309 CB ASP A 20 -8.030 -2.547 0.758 1.00 0.00 C ATOM 310 CG ASP A 20 -7.361 -2.834 2.090 1.00 0.00 C ATOM 311 OD1 ASP A 20 -7.781 -3.789 2.776 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.453 -2.067 2.487 1.00 0.00 O ATOM 0 H ASP A 20 -9.166 -1.425 -1.229 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.802 -0.486 1.162 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.105 -2.700 0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.671 -3.256 0.012 1.00 0.00 H new ATOM 388 N TYR A 27 -8.952 -12.305 0.619 1.00 0.00 N ATOM 389 CA TYR A 27 -10.002 -11.950 -0.302 1.00 0.00 C ATOM 390 C TYR A 27 -10.456 -13.200 -1.023 1.00 0.00 C ATOM 391 O TYR A 27 -9.634 -14.052 -1.374 1.00 0.00 O ATOM 392 CB TYR A 27 -9.546 -10.852 -1.288 1.00 0.00 C ATOM 393 CG TYR A 27 -8.244 -11.137 -2.008 1.00 0.00 C ATOM 394 CD1 TYR A 27 -8.226 -11.783 -3.238 1.00 0.00 C ATOM 395 CD2 TYR A 27 -7.027 -10.747 -1.454 1.00 0.00 C ATOM 396 CE1 TYR A 27 -7.036 -12.033 -3.893 1.00 0.00 C ATOM 397 CE2 TYR A 27 -5.837 -10.993 -2.102 1.00 0.00 C ATOM 398 CZ TYR A 27 -5.844 -11.636 -3.318 1.00 0.00 C ATOM 399 OH TYR A 27 -4.656 -11.881 -3.964 1.00 0.00 O ATOM 0 HA TYR A 27 -10.842 -11.530 0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -10.330 -10.704 -2.031 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.444 -9.914 -0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.157 -12.094 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.016 -10.243 -0.499 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.037 -12.536 -4.849 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.903 -10.683 -1.658 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.913 -11.537 -3.425 1.00 0.00 H new ATOM 409 N SER A 28 -11.748 -13.335 -1.207 1.00 0.00 N ATOM 410 CA SER A 28 -12.296 -14.525 -1.826 1.00 0.00 C ATOM 411 C SER A 28 -11.831 -14.664 -3.278 1.00 0.00 C ATOM 412 O SER A 28 -11.482 -15.760 -3.721 1.00 0.00 O ATOM 413 CB SER A 28 -13.822 -14.496 -1.755 1.00 0.00 C ATOM 414 OG SER A 28 -14.263 -14.251 -0.424 1.00 0.00 O ATOM 0 H SER A 28 -12.442 -12.637 -0.938 1.00 0.00 H new ATOM 0 HA SER A 28 -11.929 -15.392 -1.277 1.00 0.00 H new ATOM 0 HB2 SER A 28 -14.206 -13.721 -2.418 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.225 -15.446 -2.107 1.00 0.00 H new ATOM 0 HG SER A 28 -15.243 -14.235 -0.402 1.00 0.00 H new ATOM 420 N SER A 29 -11.805 -13.539 -3.992 1.00 0.00 N ATOM 421 CA SER A 29 -11.399 -13.491 -5.392 1.00 0.00 C ATOM 422 C SER A 29 -11.624 -12.079 -5.920 1.00 0.00 C ATOM 423 O SER A 29 -12.422 -11.328 -5.350 1.00 0.00 O ATOM 424 CB SER A 29 -12.216 -14.498 -6.232 1.00 0.00 C ATOM 425 OG SER A 29 -11.799 -14.511 -7.591 1.00 0.00 O ATOM 0 H SER A 29 -12.067 -12.630 -3.610 1.00 0.00 H new ATOM 0 HA SER A 29 -10.345 -13.758 -5.469 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.108 -15.497 -5.809 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.274 -14.242 -6.179 1.00 0.00 H new ATOM 0 HG SER A 29 -12.336 -15.160 -8.092 1.00 0.00 H new ATOM 431 N LYS A 30 -10.921 -11.713 -6.986 1.00 0.00 N ATOM 432 CA LYS A 30 -11.080 -10.391 -7.583 1.00 0.00 C ATOM 433 C LYS A 30 -12.506 -10.193 -8.076 1.00 0.00 C ATOM 434 O LYS A 30 -13.150 -9.190 -7.754 1.00 0.00 O ATOM 435 CB LYS A 30 -10.139 -10.213 -8.768 1.00 0.00 C ATOM 436 CG LYS A 30 -10.284 -8.858 -9.439 1.00 0.00 C ATOM 437 CD LYS A 30 -9.438 -8.757 -10.682 1.00 0.00 C ATOM 438 CE LYS A 30 -9.607 -7.400 -11.351 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.812 -7.284 -12.602 1.00 0.00 N ATOM 0 H LYS A 30 -10.238 -12.310 -7.453 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.846 -9.657 -6.812 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.110 -10.337 -8.430 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.332 -10.998 -9.500 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.330 -8.690 -9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.997 -8.073 -8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.390 -8.912 -10.426 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.716 -9.547 -11.380 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.661 -7.238 -11.577 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.305 -6.615 -10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.959 -6.344 -13.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.803 -7.412 -12.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.117 -8.015 -13.276 1.00 0.00 H new ATOM 453 N GLU A 31 -13.007 -11.161 -8.834 1.00 0.00 N ATOM 454 CA GLU A 31 -14.338 -11.058 -9.379 1.00 0.00 C ATOM 455 C GLU A 31 -15.356 -11.113 -8.284 1.00 0.00 C ATOM 456 O GLU A 31 -16.350 -10.454 -8.357 1.00 0.00 O ATOM 457 CB GLU A 31 -14.617 -12.138 -10.409 1.00 0.00 C ATOM 458 CG GLU A 31 -14.714 -13.536 -9.832 1.00 0.00 C ATOM 459 CD GLU A 31 -14.933 -14.587 -10.890 1.00 0.00 C ATOM 460 OE1 GLU A 31 -14.237 -15.617 -10.860 1.00 0.00 O ATOM 461 OE2 GLU A 31 -15.803 -14.395 -11.757 1.00 0.00 O ATOM 0 H GLU A 31 -12.509 -12.017 -9.079 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.407 -10.095 -9.886 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.550 -11.903 -10.922 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.827 -12.121 -11.160 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.800 -13.763 -9.284 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.533 -13.572 -9.114 1.00 0.00 H new ATOM 468 N ALA A 32 -15.089 -11.906 -7.259 1.00 0.00 N ATOM 469 CA ALA A 32 -16.008 -12.023 -6.141 1.00 0.00 C ATOM 470 C ALA A 32 -16.145 -10.699 -5.436 1.00 0.00 C ATOM 471 O ALA A 32 -17.236 -10.324 -5.018 1.00 0.00 O ATOM 472 CB ALA A 32 -15.538 -13.075 -5.163 1.00 0.00 C ATOM 0 H ALA A 32 -14.247 -12.476 -7.179 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.979 -12.323 -6.534 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.244 -13.143 -4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.476 -14.039 -5.668 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.555 -12.802 -4.780 1.00 0.00 H new ATOM 478 N ALA A 33 -15.037 -9.981 -5.332 1.00 0.00 N ATOM 479 CA ALA A 33 -15.036 -8.700 -4.672 1.00 0.00 C ATOM 480 C ALA A 33 -15.829 -7.692 -5.480 1.00 0.00 C ATOM 481 O ALA A 33 -16.722 -7.050 -4.953 1.00 0.00 O ATOM 482 CB ALA A 33 -13.611 -8.214 -4.455 1.00 0.00 C ATOM 0 H ALA A 33 -14.130 -10.270 -5.699 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.511 -8.810 -3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.629 -7.245 -3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -13.072 -8.931 -3.836 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.109 -8.116 -5.418 1.00 0.00 H new ATOM 488 N PHE A 34 -15.524 -7.574 -6.773 1.00 0.00 N ATOM 489 CA PHE A 34 -16.264 -6.650 -7.631 1.00 0.00 C ATOM 490 C PHE A 34 -17.717 -7.067 -7.785 1.00 0.00 C ATOM 491 O PHE A 34 -18.615 -6.230 -7.730 1.00 0.00 O ATOM 492 CB PHE A 34 -15.609 -6.505 -8.999 1.00 0.00 C ATOM 493 CG PHE A 34 -14.314 -5.763 -8.951 1.00 0.00 C ATOM 494 CD1 PHE A 34 -13.114 -6.432 -9.086 1.00 0.00 C ATOM 495 CD2 PHE A 34 -14.300 -4.392 -8.758 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.918 -5.751 -9.031 1.00 0.00 C ATOM 497 CE2 PHE A 34 -13.103 -3.704 -8.705 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.908 -4.389 -8.841 1.00 0.00 C ATOM 0 H PHE A 34 -14.784 -8.096 -7.242 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.240 -5.679 -7.137 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.438 -7.496 -9.421 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.294 -5.987 -9.670 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.113 -7.501 -9.236 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.231 -3.857 -8.648 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.987 -6.287 -9.137 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.100 -2.634 -8.558 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.970 -3.855 -8.798 1.00 0.00 H new ATOM 508 N GLU A 35 -17.943 -8.362 -7.964 1.00 0.00 N ATOM 509 CA GLU A 35 -19.278 -8.912 -8.126 1.00 0.00 C ATOM 510 C GLU A 35 -20.148 -8.554 -6.936 1.00 0.00 C ATOM 511 O GLU A 35 -21.222 -7.979 -7.088 1.00 0.00 O ATOM 512 CB GLU A 35 -19.210 -10.433 -8.241 1.00 0.00 C ATOM 513 CG GLU A 35 -20.565 -11.093 -8.378 1.00 0.00 C ATOM 514 CD GLU A 35 -21.208 -10.835 -9.724 1.00 0.00 C ATOM 515 OE1 GLU A 35 -22.105 -9.975 -9.804 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.827 -11.504 -10.707 1.00 0.00 O ATOM 0 H GLU A 35 -17.201 -9.061 -8.001 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.709 -8.490 -9.034 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.598 -10.696 -9.104 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.708 -10.833 -7.360 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.457 -12.168 -8.232 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.223 -10.728 -7.590 1.00 0.00 H new ATOM 523 N ALA A 36 -19.667 -8.880 -5.757 1.00 0.00 N ATOM 524 CA ALA A 36 -20.410 -8.597 -4.543 1.00 0.00 C ATOM 525 C ALA A 36 -20.517 -7.102 -4.293 1.00 0.00 C ATOM 526 O ALA A 36 -21.579 -6.601 -3.921 1.00 0.00 O ATOM 527 CB ALA A 36 -19.780 -9.281 -3.352 1.00 0.00 C ATOM 0 H ALA A 36 -18.768 -9.340 -5.610 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.417 -8.991 -4.679 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.356 -9.053 -2.455 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.772 -10.359 -3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.757 -8.925 -3.227 1.00 0.00 H new ATOM 533 N ALA A 37 -19.419 -6.391 -4.506 1.00 0.00 N ATOM 534 CA ALA A 37 -19.384 -4.958 -4.283 1.00 0.00 C ATOM 535 C ALA A 37 -20.390 -4.232 -5.171 1.00 0.00 C ATOM 536 O ALA A 37 -21.150 -3.401 -4.693 1.00 0.00 O ATOM 537 CB ALA A 37 -17.981 -4.412 -4.486 1.00 0.00 C ATOM 0 H ALA A 37 -18.539 -6.788 -4.834 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.670 -4.776 -3.247 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.981 -3.336 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.299 -4.892 -3.785 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.655 -4.616 -5.506 1.00 0.00 H new ATOM 543 N CYS A 38 -20.399 -4.563 -6.466 1.00 0.00 N ATOM 544 CA CYS A 38 -21.339 -3.938 -7.387 1.00 0.00 C ATOM 545 C CYS A 38 -22.772 -4.348 -7.056 1.00 0.00 C ATOM 546 O CYS A 38 -23.695 -3.541 -7.159 1.00 0.00 O ATOM 547 CB CYS A 38 -21.008 -4.257 -8.858 1.00 0.00 C ATOM 548 SG CYS A 38 -21.052 -6.007 -9.295 1.00 0.00 S ATOM 0 H CYS A 38 -19.775 -5.249 -6.890 1.00 0.00 H new ATOM 0 HA CYS A 38 -21.245 -2.859 -7.261 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.712 -3.722 -9.496 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -20.015 -3.868 -9.083 1.00 0.00 H new ATOM 0 HG CYS A 38 -21.378 -6.707 -8.249 1.00 0.00 H new ATOM 554 N ALA A 39 -22.948 -5.610 -6.647 1.00 0.00 N ATOM 555 CA ALA A 39 -24.261 -6.117 -6.276 1.00 0.00 C ATOM 556 C ALA A 39 -24.812 -5.347 -5.093 1.00 0.00 C ATOM 557 O ALA A 39 -25.949 -4.856 -5.122 1.00 0.00 O ATOM 558 CB ALA A 39 -24.185 -7.599 -5.943 1.00 0.00 C ATOM 0 H ALA A 39 -22.195 -6.293 -6.567 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.932 -5.983 -7.125 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -25.175 -7.961 -5.668 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.826 -8.149 -6.813 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.499 -7.750 -5.110 1.00 0.00 H new ATOM 564 N ALA A 40 -23.989 -5.219 -4.065 1.00 0.00 N ATOM 565 CA ALA A 40 -24.357 -4.476 -2.872 1.00 0.00 C ATOM 566 C ALA A 40 -24.559 -3.004 -3.190 1.00 0.00 C ATOM 567 O ALA A 40 -25.450 -2.366 -2.643 1.00 0.00 O ATOM 568 CB ALA A 40 -23.306 -4.652 -1.796 1.00 0.00 C ATOM 0 H ALA A 40 -23.053 -5.624 -4.034 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.302 -4.872 -2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.596 -4.089 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.218 -5.709 -1.543 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.347 -4.285 -2.161 1.00 0.00 H new ATOM 574 N ALA A 41 -23.725 -2.467 -4.077 1.00 0.00 N ATOM 575 CA ALA A 41 -23.838 -1.073 -4.486 1.00 0.00 C ATOM 576 C ALA A 41 -25.150 -0.826 -5.202 1.00 0.00 C ATOM 577 O ALA A 41 -25.822 0.172 -4.947 1.00 0.00 O ATOM 578 CB ALA A 41 -22.660 -0.668 -5.364 1.00 0.00 C ATOM 0 H ALA A 41 -22.964 -2.977 -4.525 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.820 -0.456 -3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.767 0.377 -5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.731 -0.796 -4.808 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.639 -1.294 -6.256 1.00 0.00 H new ATOM 584 N SER A 42 -25.527 -1.742 -6.092 1.00 0.00 N ATOM 585 CA SER A 42 -26.795 -1.631 -6.786 1.00 0.00 C ATOM 586 C SER A 42 -27.919 -1.712 -5.780 1.00 0.00 C ATOM 587 O SER A 42 -28.879 -0.982 -5.865 1.00 0.00 O ATOM 588 CB SER A 42 -26.965 -2.727 -7.835 1.00 0.00 C ATOM 589 OG SER A 42 -28.189 -2.584 -8.541 1.00 0.00 O ATOM 0 H SER A 42 -24.973 -2.561 -6.344 1.00 0.00 H new ATOM 0 HA SER A 42 -26.817 -0.672 -7.303 1.00 0.00 H new ATOM 0 HB2 SER A 42 -26.132 -2.693 -8.537 1.00 0.00 H new ATOM 0 HB3 SER A 42 -26.934 -3.703 -7.351 1.00 0.00 H new ATOM 0 HG SER A 42 -28.268 -3.299 -9.206 1.00 0.00 H new ATOM 595 N ASN A 43 -27.777 -2.621 -4.818 1.00 0.00 N ATOM 596 CA ASN A 43 -28.763 -2.780 -3.759 1.00 0.00 C ATOM 597 C ASN A 43 -28.896 -1.490 -2.964 1.00 0.00 C ATOM 598 O ASN A 43 -30.003 -1.015 -2.719 1.00 0.00 O ATOM 599 CB ASN A 43 -28.360 -3.941 -2.833 1.00 0.00 C ATOM 600 CG ASN A 43 -29.242 -4.068 -1.599 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.305 -4.686 -1.640 1.00 0.00 O ATOM 602 ND2 ASN A 43 -28.790 -3.503 -0.488 1.00 0.00 N ATOM 0 H ASN A 43 -26.984 -3.260 -4.753 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.729 -3.010 -4.209 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.399 -4.874 -3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.326 -3.802 -2.518 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.329 -3.572 0.375 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -27.903 -2.999 -0.496 1.00 0.00 H new ATOM 609 N ALA A 44 -27.763 -0.911 -2.599 1.00 0.00 N ATOM 610 CA ALA A 44 -27.749 0.330 -1.851 1.00 0.00 C ATOM 611 C ALA A 44 -28.407 1.455 -2.649 1.00 0.00 C ATOM 612 O ALA A 44 -29.333 2.105 -2.179 1.00 0.00 O ATOM 613 CB ALA A 44 -26.320 0.706 -1.481 1.00 0.00 C ATOM 0 H ALA A 44 -26.838 -1.285 -2.811 1.00 0.00 H new ATOM 0 HA ALA A 44 -28.322 0.184 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -26.323 1.640 -0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.883 -0.083 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.730 0.831 -2.389 1.00 0.00 H new ATOM 619 N ILE A 45 -27.967 1.626 -3.880 1.00 0.00 N ATOM 620 CA ILE A 45 -28.487 2.673 -4.752 1.00 0.00 C ATOM 621 C ILE A 45 -29.971 2.453 -5.033 1.00 0.00 C ATOM 622 O ILE A 45 -30.760 3.397 -5.038 1.00 0.00 O ATOM 623 CB ILE A 45 -27.686 2.763 -6.075 1.00 0.00 C ATOM 624 CG1 ILE A 45 -26.257 3.242 -5.789 1.00 0.00 C ATOM 625 CG2 ILE A 45 -28.373 3.704 -7.062 1.00 0.00 C ATOM 626 CD1 ILE A 45 -25.343 3.198 -6.992 1.00 0.00 C ATOM 0 H ILE A 45 -27.243 1.049 -4.307 1.00 0.00 H new ATOM 0 HA ILE A 45 -28.370 3.624 -4.232 1.00 0.00 H new ATOM 0 HB ILE A 45 -27.646 1.771 -6.524 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -26.296 4.264 -5.412 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -25.830 2.626 -4.998 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.793 3.752 -7.983 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -29.374 3.333 -7.282 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.443 4.700 -6.626 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -24.352 3.552 -6.709 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.272 2.174 -7.358 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -25.745 3.837 -7.778 1.00 0.00 H new ATOM 638 N LYS A 46 -30.341 1.201 -5.257 1.00 0.00 N ATOM 639 CA LYS A 46 -31.720 0.841 -5.538 1.00 0.00 C ATOM 640 C LYS A 46 -32.657 1.303 -4.407 1.00 0.00 C ATOM 641 O LYS A 46 -33.761 1.790 -4.660 1.00 0.00 O ATOM 642 CB LYS A 46 -31.853 -0.676 -5.732 1.00 0.00 C ATOM 643 CG LYS A 46 -33.248 -1.132 -6.141 1.00 0.00 C ATOM 644 CD LYS A 46 -33.287 -2.623 -6.446 1.00 0.00 C ATOM 645 CE LYS A 46 -32.970 -3.465 -5.216 1.00 0.00 C ATOM 646 NZ LYS A 46 -33.038 -4.917 -5.507 1.00 0.00 N ATOM 0 H LYS A 46 -29.696 0.411 -5.249 1.00 0.00 H new ATOM 0 HA LYS A 46 -32.012 1.347 -6.459 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.140 -0.998 -6.491 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.577 -1.176 -4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.954 -0.906 -5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.571 -0.573 -7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -34.274 -2.890 -6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.571 -2.851 -7.236 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -31.974 -3.214 -4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -33.672 -3.221 -4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -32.816 -5.455 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -33.996 -5.162 -5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -32.350 -5.155 -6.250 1.00 0.00 H new ATOM 660 N PHE A 47 -32.196 1.161 -3.167 1.00 0.00 N ATOM 661 CA PHE A 47 -32.992 1.539 -1.994 1.00 0.00 C ATOM 662 C PHE A 47 -32.818 3.001 -1.612 1.00 0.00 C ATOM 663 O PHE A 47 -33.550 3.511 -0.763 1.00 0.00 O ATOM 664 CB PHE A 47 -32.612 0.681 -0.795 1.00 0.00 C ATOM 665 CG PHE A 47 -33.197 -0.698 -0.805 1.00 0.00 C ATOM 666 CD1 PHE A 47 -32.470 -1.768 -1.279 1.00 0.00 C ATOM 667 CD2 PHE A 47 -34.479 -0.917 -0.343 1.00 0.00 C ATOM 668 CE1 PHE A 47 -33.005 -3.038 -1.294 1.00 0.00 C ATOM 669 CE2 PHE A 47 -35.026 -2.183 -0.351 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.289 -3.247 -0.832 1.00 0.00 C ATOM 0 H PHE A 47 -31.274 0.786 -2.944 1.00 0.00 H new ATOM 0 HA PHE A 47 -34.034 1.378 -2.269 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -31.526 0.600 -0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -32.930 1.190 0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -31.466 -1.609 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -35.061 -0.087 0.029 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -32.422 -3.867 -1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -36.028 -2.342 0.018 1.00 0.00 H new ATOM 0 HZ PHE A 47 -34.716 -4.239 -0.847 1.00 0.00 H new ATOM 680 N GLY A 48 -31.876 3.675 -2.231 1.00 0.00 N ATOM 681 CA GLY A 48 -31.603 5.048 -1.863 1.00 0.00 C ATOM 682 C GLY A 48 -30.626 5.132 -0.702 1.00 0.00 C ATOM 683 O GLY A 48 -30.471 6.180 -0.076 1.00 0.00 O ATOM 0 H GLY A 48 -31.293 3.303 -2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -31.195 5.581 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.535 5.545 -1.592 1.00 0.00 H new ATOM 687 N HIS A 49 -29.980 4.008 -0.417 1.00 0.00 N ATOM 688 CA HIS A 49 -28.970 3.902 0.622 1.00 0.00 C ATOM 689 C HIS A 49 -27.783 4.765 0.241 1.00 0.00 C ATOM 690 O HIS A 49 -27.268 4.641 -0.877 1.00 0.00 O ATOM 691 CB HIS A 49 -28.537 2.451 0.734 1.00 0.00 C ATOM 692 CG HIS A 49 -29.624 1.551 1.241 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.749 0.230 0.864 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.600 1.771 2.154 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.748 -0.322 1.531 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.281 0.592 2.316 1.00 0.00 N ATOM 0 H HIS A 49 -30.148 3.132 -0.911 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.370 4.238 1.579 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -28.209 2.099 -0.244 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.678 2.385 1.401 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.804 2.703 2.661 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -31.072 -1.349 1.447 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -32.072 0.446 2.943 1.00 0.00 H new ATOM 704 N GLU A 50 -27.362 5.668 1.127 1.00 0.00 N ATOM 705 CA GLU A 50 -26.239 6.538 0.806 1.00 0.00 C ATOM 706 C GLU A 50 -24.992 5.716 0.564 1.00 0.00 C ATOM 707 O GLU A 50 -24.649 4.835 1.360 1.00 0.00 O ATOM 708 CB GLU A 50 -25.996 7.616 1.887 1.00 0.00 C ATOM 709 CG GLU A 50 -25.599 7.089 3.254 1.00 0.00 C ATOM 710 CD GLU A 50 -25.260 8.208 4.223 1.00 0.00 C ATOM 711 OE1 GLU A 50 -24.055 8.398 4.540 1.00 0.00 O ATOM 712 OE2 GLU A 50 -26.181 8.915 4.661 1.00 0.00 O ATOM 0 H GLU A 50 -27.772 5.812 2.050 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.492 7.072 -0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -25.215 8.290 1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -26.904 8.210 1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -26.414 6.492 3.662 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.739 6.427 3.151 1.00 0.00 H new ATOM 719 N VAL A 51 -24.325 5.985 -0.533 1.00 0.00 N ATOM 720 CA VAL A 51 -23.154 5.237 -0.888 1.00 0.00 C ATOM 721 C VAL A 51 -21.963 6.153 -1.092 1.00 0.00 C ATOM 722 O VAL A 51 -22.043 7.171 -1.788 1.00 0.00 O ATOM 723 CB VAL A 51 -23.388 4.349 -2.147 1.00 0.00 C ATOM 724 CG1 VAL A 51 -23.772 5.191 -3.356 1.00 0.00 C ATOM 725 CG2 VAL A 51 -22.161 3.500 -2.446 1.00 0.00 C ATOM 0 H VAL A 51 -24.578 6.720 -1.194 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.937 4.570 -0.054 1.00 0.00 H new ATOM 0 HB VAL A 51 -24.221 3.680 -1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -23.928 4.541 -4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -24.691 5.737 -3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.972 5.898 -3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -22.348 2.889 -3.329 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -21.305 4.149 -2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -21.950 2.853 -1.595 1.00 0.00 H new ATOM 735 N ARG A 52 -20.870 5.806 -0.464 1.00 0.00 N ATOM 736 CA ARG A 52 -19.660 6.576 -0.576 1.00 0.00 C ATOM 737 C ARG A 52 -18.566 5.779 -1.217 1.00 0.00 C ATOM 738 O ARG A 52 -18.354 4.621 -0.886 1.00 0.00 O ATOM 739 CB ARG A 52 -19.227 7.110 0.786 1.00 0.00 C ATOM 740 CG ARG A 52 -20.154 8.184 1.313 1.00 0.00 C ATOM 741 CD ARG A 52 -20.083 9.426 0.436 1.00 0.00 C ATOM 742 NE ARG A 52 -21.345 10.143 0.404 1.00 0.00 N ATOM 743 CZ ARG A 52 -22.003 10.455 -0.723 1.00 0.00 C ATOM 744 NH1 ARG A 52 -21.506 10.104 -1.910 1.00 0.00 N ATOM 745 NH2 ARG A 52 -23.161 11.101 -0.664 1.00 0.00 N ATOM 0 H ARG A 52 -20.794 4.985 0.137 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.866 7.430 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -19.189 6.287 1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.217 7.513 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -21.177 7.809 1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -19.881 8.438 2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.300 10.087 0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -19.804 9.138 -0.578 1.00 0.00 H new ATOM 0 HE ARG A 52 -21.757 10.427 1.293 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.623 9.597 -1.963 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -22.009 10.343 -2.764 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -23.554 11.362 0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -23.658 11.336 -1.523 1.00 0.00 H new ATOM 759 N ILE A 53 -17.876 6.403 -2.133 1.00 0.00 N ATOM 760 CA ILE A 53 -16.800 5.778 -2.827 1.00 0.00 C ATOM 761 C ILE A 53 -15.542 6.433 -2.369 1.00 0.00 C ATOM 762 O ILE A 53 -15.321 7.618 -2.629 1.00 0.00 O ATOM 763 CB ILE A 53 -16.918 5.922 -4.375 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.278 5.407 -4.892 1.00 0.00 C ATOM 765 CG2 ILE A 53 -15.782 5.182 -5.066 1.00 0.00 C ATOM 766 CD1 ILE A 53 -19.413 6.409 -4.765 1.00 0.00 C ATOM 0 H ILE A 53 -18.052 7.367 -2.416 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.814 4.710 -2.609 1.00 0.00 H new ATOM 0 HB ILE A 53 -16.849 6.984 -4.612 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.173 5.125 -5.940 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -18.544 4.503 -4.344 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -15.879 5.293 -6.146 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -14.827 5.598 -4.743 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -15.824 4.125 -4.804 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -20.332 5.968 -5.151 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -19.549 6.673 -3.716 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -19.173 7.305 -5.337 1.00 0.00 H new ATOM 778 N THR A 54 -14.734 5.708 -1.672 1.00 0.00 N ATOM 779 CA THR A 54 -13.547 6.270 -1.142 1.00 0.00 C ATOM 780 C THR A 54 -12.314 5.560 -1.675 1.00 0.00 C ATOM 781 O THR A 54 -11.928 4.479 -1.210 1.00 0.00 O ATOM 782 CB THR A 54 -13.579 6.273 0.401 1.00 0.00 C ATOM 783 OG1 THR A 54 -13.844 4.950 0.896 1.00 0.00 O ATOM 784 CG2 THR A 54 -14.658 7.229 0.918 1.00 0.00 C ATOM 0 H THR A 54 -14.878 4.721 -1.458 1.00 0.00 H new ATOM 0 HA THR A 54 -13.490 7.307 -1.472 1.00 0.00 H new ATOM 0 HB THR A 54 -12.605 6.608 0.758 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.385 4.459 0.243 1.00 0.00 H new ATOM 0 HG21 THR A 54 -14.664 7.216 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 54 -14.447 8.240 0.568 1.00 0.00 H new ATOM 0 HG23 THR A 54 -15.633 6.913 0.546 1.00 0.00 H new ATOM 792 N VAL A 55 -11.741 6.160 -2.686 1.00 0.00 N ATOM 793 CA VAL A 55 -10.518 5.672 -3.305 1.00 0.00 C ATOM 794 C VAL A 55 -9.410 6.728 -3.202 1.00 0.00 C ATOM 795 O VAL A 55 -9.378 7.683 -3.983 1.00 0.00 O ATOM 796 CB VAL A 55 -10.732 5.313 -4.803 1.00 0.00 C ATOM 797 CG1 VAL A 55 -9.465 4.714 -5.408 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.910 4.362 -4.971 1.00 0.00 C ATOM 0 H VAL A 55 -12.108 7.011 -3.113 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.227 4.769 -2.769 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.960 6.235 -5.338 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.642 4.472 -6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.651 5.435 -5.334 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.197 3.807 -4.866 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -12.039 4.126 -6.027 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.719 3.444 -4.415 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.816 4.834 -4.591 1.00 0.00 H new