USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.00954 X(o=-0.0095,f=-0.0014) USER MOD Single : A 17 THR OG1 : rot -40:sc= 0.972 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0616) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc=-0.000807 K(o=-0.00081,f=-1.4!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.02 K(o=-1,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.019) USER MOD Single : A 38 HIS : no HD1:sc= -0.311 X(o=-0.31,f=-0.018) USER MOD Single : A 40 LYS NZ :NH3+ 171:sc= 0.0135 (180deg=0.00671) USER MOD Single : A 41 HIS : no HD1:sc= -3.16 K(o=-3.2,f=-0.87) USER MOD Single : A 42 THR OG1 : rot 63:sc= 0.167 USER MOD Single : A 46 ASN : amide:sc= -2! C(o=-2!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 78:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 53 N ASP A 5 12.784 -18.923 3.043 1.00 0.00 N ATOM 54 CA ASP A 5 13.072 -17.604 3.519 1.00 0.00 C ATOM 55 C ASP A 5 11.760 -16.866 3.614 1.00 0.00 C ATOM 56 O ASP A 5 10.777 -17.385 4.135 1.00 0.00 O ATOM 57 CB ASP A 5 14.001 -16.822 2.586 1.00 0.00 C ATOM 58 CG ASP A 5 14.680 -15.658 3.295 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.439 -15.917 4.263 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.446 -14.492 2.873 1.00 0.00 O ATOM 0 HA ASP A 5 13.580 -17.690 4.480 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.760 -17.494 2.185 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.429 -16.445 1.738 1.00 0.00 H new ATOM 65 N GLY A 6 11.734 -15.630 3.101 1.00 0.00 N ATOM 66 CA GLY A 6 10.523 -14.845 3.154 1.00 0.00 C ATOM 67 C GLY A 6 10.688 -13.703 2.191 1.00 0.00 C ATOM 68 O GLY A 6 9.721 -13.233 1.606 1.00 0.00 O ATOM 0 H GLY A 6 12.528 -15.170 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.659 -15.453 2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.350 -14.474 4.164 1.00 0.00 H new ATOM 72 N THR A 7 11.944 -13.228 2.016 1.00 0.00 N ATOM 73 CA THR A 7 12.188 -12.126 1.097 1.00 0.00 C ATOM 74 C THR A 7 12.711 -12.736 -0.158 1.00 0.00 C ATOM 75 O THR A 7 12.451 -12.261 -1.258 1.00 0.00 O ATOM 76 CB THR A 7 13.214 -11.137 1.604 1.00 0.00 C ATOM 77 OG1 THR A 7 12.705 -10.448 2.742 1.00 0.00 O ATOM 78 CG2 THR A 7 13.536 -10.143 0.482 1.00 0.00 C ATOM 0 H THR A 7 12.772 -13.588 2.490 1.00 0.00 H new ATOM 0 HA THR A 7 11.258 -11.573 0.963 1.00 0.00 H new ATOM 0 HB THR A 7 14.122 -11.663 1.899 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.376 -9.811 3.066 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.275 -9.424 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.935 -10.681 -0.378 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.627 -9.616 0.191 1.00 0.00 H new ATOM 86 N TRP A 8 13.469 -13.812 -0.001 1.00 0.00 N ATOM 87 CA TRP A 8 14.026 -14.496 -1.124 1.00 0.00 C ATOM 88 C TRP A 8 12.868 -15.023 -1.972 1.00 0.00 C ATOM 89 O TRP A 8 12.942 -15.043 -3.195 1.00 0.00 O ATOM 90 CB TRP A 8 14.900 -15.686 -0.690 1.00 0.00 C ATOM 91 CG TRP A 8 14.713 -16.917 -1.531 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.458 -17.345 -2.583 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.660 -17.893 -1.361 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.948 -18.504 -3.074 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.840 -18.853 -2.330 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.629 -17.988 -0.476 1.00 0.00 C ATOM 97 CZ2 TRP A 8 13.004 -19.917 -2.439 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.774 -19.062 -0.578 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.962 -20.017 -1.553 1.00 0.00 C ATOM 0 H TRP A 8 13.704 -14.220 0.904 1.00 0.00 H new ATOM 0 HA TRP A 8 14.655 -13.802 -1.682 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.948 -15.388 -0.728 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.675 -15.930 0.348 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.329 -16.838 -2.972 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.323 -19.030 -3.863 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.486 -17.238 0.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.155 -20.665 -3.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.949 -19.157 0.112 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.282 -20.853 -1.620 1.00 0.00 H new ATOM 110 N VAL A 9 11.784 -15.455 -1.309 1.00 0.00 N ATOM 111 CA VAL A 9 10.642 -15.988 -2.036 1.00 0.00 C ATOM 112 C VAL A 9 9.958 -14.847 -2.752 1.00 0.00 C ATOM 113 O VAL A 9 9.282 -15.054 -3.756 1.00 0.00 O ATOM 114 CB VAL A 9 9.636 -16.646 -1.147 1.00 0.00 C ATOM 115 CG1 VAL A 9 9.030 -15.582 -0.224 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.599 -17.318 -2.028 1.00 0.00 C ATOM 0 H VAL A 9 11.682 -15.443 -0.294 1.00 0.00 H new ATOM 0 HA VAL A 9 11.020 -16.744 -2.724 1.00 0.00 H new ATOM 0 HB VAL A 9 10.085 -17.411 -0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.293 -16.046 0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.819 -15.131 0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.547 -14.812 -0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.852 -17.807 -1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.114 -16.570 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.085 -18.061 -2.660 1.00 0.00 H new ATOM 126 N LYS A 10 10.120 -13.617 -2.246 1.00 0.00 N ATOM 127 CA LYS A 10 9.484 -12.483 -2.893 1.00 0.00 C ATOM 128 C LYS A 10 10.086 -12.367 -4.267 1.00 0.00 C ATOM 129 O LYS A 10 9.477 -11.826 -5.176 1.00 0.00 O ATOM 130 CB LYS A 10 9.704 -11.143 -2.163 1.00 0.00 C ATOM 131 CG LYS A 10 8.962 -11.073 -0.830 1.00 0.00 C ATOM 132 CD LYS A 10 9.185 -9.741 -0.106 1.00 0.00 C ATOM 133 CE LYS A 10 8.438 -9.668 1.227 1.00 0.00 C ATOM 134 NZ LYS A 10 8.690 -8.367 1.888 1.00 0.00 N ATOM 0 H LYS A 10 10.670 -13.394 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 10 8.409 -12.664 -2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.770 -10.999 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.372 -10.326 -2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.895 -11.215 -1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.293 -11.891 -0.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.251 -9.601 0.070 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.858 -8.923 -0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.369 -9.797 1.060 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.760 -10.482 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.177 -8.332 2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.709 -8.259 2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.361 -7.596 1.273 1.00 0.00 H new ATOM 148 N CYS A 11 11.319 -12.885 -4.430 1.00 0.00 N ATOM 149 CA CYS A 11 11.971 -12.830 -5.714 1.00 0.00 C ATOM 150 C CYS A 11 11.318 -13.866 -6.574 1.00 0.00 C ATOM 151 O CYS A 11 11.045 -13.636 -7.749 1.00 0.00 O ATOM 152 CB CYS A 11 13.480 -13.150 -5.643 1.00 0.00 C ATOM 153 SG CYS A 11 14.073 -13.936 -7.170 1.00 0.00 S ATOM 0 H CYS A 11 11.860 -13.335 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 11 11.876 -11.817 -6.105 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.039 -12.231 -5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.673 -13.809 -4.796 1.00 0.00 H new ATOM 158 N ARG A 12 11.059 -15.044 -5.984 1.00 0.00 N ATOM 159 CA ARG A 12 10.436 -16.104 -6.713 1.00 0.00 C ATOM 160 C ARG A 12 9.139 -15.585 -7.234 1.00 0.00 C ATOM 161 O ARG A 12 8.791 -15.792 -8.385 1.00 0.00 O ATOM 162 CB ARG A 12 10.119 -17.307 -5.830 1.00 0.00 C ATOM 163 CG ARG A 12 11.355 -17.951 -5.257 1.00 0.00 C ATOM 164 CD ARG A 12 11.974 -18.958 -6.207 1.00 0.00 C ATOM 165 NE ARG A 12 13.098 -19.621 -5.507 1.00 0.00 N ATOM 166 CZ ARG A 12 13.563 -20.834 -5.944 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.979 -21.444 -7.017 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.608 -21.435 -5.304 1.00 0.00 N ATOM 0 H ARG A 12 11.278 -15.263 -5.012 1.00 0.00 H new ATOM 0 HA ARG A 12 11.119 -16.424 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.467 -16.992 -5.015 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.567 -18.045 -6.413 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.088 -17.179 -5.021 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.102 -18.447 -4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.232 -19.694 -6.518 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.328 -18.461 -7.110 1.00 0.00 H new ATOM 0 HE ARG A 12 13.527 -19.174 -4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.196 -20.997 -7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.326 -22.347 -7.342 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.043 -20.981 -4.501 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.954 -22.338 -5.629 1.00 0.00 H new ATOM 182 N HIS A 13 8.406 -14.891 -6.375 1.00 0.00 N ATOM 183 CA HIS A 13 7.117 -14.350 -6.767 1.00 0.00 C ATOM 184 C HIS A 13 7.348 -13.200 -7.738 1.00 0.00 C ATOM 185 O HIS A 13 6.607 -13.033 -8.701 1.00 0.00 O ATOM 186 CB HIS A 13 6.314 -13.810 -5.578 1.00 0.00 C ATOM 187 CG HIS A 13 5.115 -13.012 -5.980 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.982 -13.653 -6.474 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.922 -11.667 -5.950 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.136 -12.668 -6.726 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.655 -11.458 -6.427 1.00 0.00 N ATOM 0 H HIS A 13 8.680 -14.692 -5.413 1.00 0.00 H new ATOM 0 HA HIS A 13 6.547 -15.162 -7.218 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.992 -14.646 -4.957 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.965 -13.188 -4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.624 -10.916 -5.618 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.143 -12.815 -7.125 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.190 -10.557 -6.536 1.00 0.00 H new ATOM 199 N ASP A 14 8.380 -12.391 -7.481 1.00 0.00 N ATOM 200 CA ASP A 14 8.658 -11.246 -8.351 1.00 0.00 C ATOM 201 C ASP A 14 8.898 -11.751 -9.763 1.00 0.00 C ATOM 202 O ASP A 14 8.274 -11.288 -10.702 1.00 0.00 O ATOM 203 CB ASP A 14 9.907 -10.453 -7.924 1.00 0.00 C ATOM 204 CG ASP A 14 9.989 -9.099 -8.617 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.043 -8.288 -8.441 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.999 -8.860 -9.329 1.00 0.00 O ATOM 0 H ASP A 14 9.023 -12.503 -6.697 1.00 0.00 H new ATOM 0 HA ASP A 14 7.795 -10.583 -8.286 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.892 -10.307 -6.844 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.801 -11.033 -8.155 1.00 0.00 H new ATOM 211 N CYS A 15 9.811 -12.719 -9.924 1.00 0.00 N ATOM 212 CA CYS A 15 10.100 -13.227 -11.260 1.00 0.00 C ATOM 213 C CYS A 15 8.921 -14.020 -11.710 1.00 0.00 C ATOM 214 O CYS A 15 8.673 -14.147 -12.895 1.00 0.00 O ATOM 215 CB CYS A 15 11.345 -14.154 -11.319 1.00 0.00 C ATOM 216 SG CYS A 15 12.887 -13.232 -10.987 1.00 0.00 S ATOM 0 H CYS A 15 10.344 -13.151 -9.169 1.00 0.00 H new ATOM 0 HA CYS A 15 10.307 -12.366 -11.896 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.236 -14.957 -10.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.405 -14.622 -12.302 1.00 0.00 H new ATOM 221 N PHE A 16 8.170 -14.577 -10.758 1.00 0.00 N ATOM 222 CA PHE A 16 7.018 -15.368 -11.115 1.00 0.00 C ATOM 223 C PHE A 16 6.051 -14.484 -11.841 1.00 0.00 C ATOM 224 O PHE A 16 5.554 -14.836 -12.892 1.00 0.00 O ATOM 225 CB PHE A 16 6.301 -15.943 -9.921 1.00 0.00 C ATOM 226 CG PHE A 16 5.148 -16.783 -10.280 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.320 -17.906 -11.057 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.887 -16.462 -9.837 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.248 -18.692 -11.382 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.815 -17.251 -10.167 1.00 0.00 C ATOM 231 CZ PHE A 16 2.996 -18.365 -10.938 1.00 0.00 C ATOM 0 H PHE A 16 8.343 -14.491 -9.756 1.00 0.00 H new ATOM 0 HA PHE A 16 7.372 -16.199 -11.725 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.004 -16.535 -9.335 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.962 -15.127 -9.283 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.306 -18.168 -11.412 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.740 -15.584 -9.226 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.391 -19.573 -11.991 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.827 -16.992 -9.817 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.151 -18.987 -11.196 1.00 0.00 H new ATOM 241 N THR A 17 5.770 -13.306 -11.278 1.00 0.00 N ATOM 242 CA THR A 17 4.827 -12.401 -11.918 1.00 0.00 C ATOM 243 C THR A 17 5.402 -12.006 -13.253 1.00 0.00 C ATOM 244 O THR A 17 4.679 -11.873 -14.232 1.00 0.00 O ATOM 245 CB THR A 17 4.570 -11.145 -11.129 1.00 0.00 C ATOM 246 OG1 THR A 17 5.792 -10.448 -10.893 1.00 0.00 O ATOM 247 CG2 THR A 17 3.918 -11.531 -9.805 1.00 0.00 C ATOM 0 H THR A 17 6.172 -12.968 -10.404 1.00 0.00 H new ATOM 0 HA THR A 17 3.876 -12.927 -12.004 1.00 0.00 H new ATOM 0 HB THR A 17 3.909 -10.485 -11.690 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.499 -11.091 -10.678 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.724 -10.632 -9.219 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.978 -12.047 -9.999 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.585 -12.190 -9.249 1.00 0.00 H new ATOM 255 N LYS A 18 6.727 -11.808 -13.306 1.00 0.00 N ATOM 256 CA LYS A 18 7.361 -11.432 -14.559 1.00 0.00 C ATOM 257 C LYS A 18 7.208 -12.592 -15.506 1.00 0.00 C ATOM 258 O LYS A 18 7.131 -12.416 -16.720 1.00 0.00 O ATOM 259 CB LYS A 18 8.865 -11.136 -14.424 1.00 0.00 C ATOM 260 CG LYS A 18 9.143 -9.711 -13.955 1.00 0.00 C ATOM 261 CD LYS A 18 8.072 -9.189 -13.007 1.00 0.00 C ATOM 262 CE LYS A 18 8.569 -8.046 -12.136 1.00 0.00 C ATOM 263 NZ LYS A 18 8.995 -6.904 -12.974 1.00 0.00 N ATOM 0 H LYS A 18 7.360 -11.901 -12.512 1.00 0.00 H new ATOM 0 HA LYS A 18 6.881 -10.518 -14.909 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.308 -11.839 -13.719 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.351 -11.299 -15.386 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.112 -9.679 -13.456 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.208 -9.053 -14.822 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.212 -8.852 -13.586 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.728 -10.004 -12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.779 -7.730 -11.455 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.403 -8.385 -11.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.187 -6.081 -12.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.858 -7.159 -13.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.240 -6.668 -13.649 1.00 0.00 H new ATOM 277 N TYR A 19 7.165 -13.808 -14.949 1.00 0.00 N ATOM 278 CA TYR A 19 7.040 -14.980 -15.766 1.00 0.00 C ATOM 279 C TYR A 19 5.621 -15.061 -16.244 1.00 0.00 C ATOM 280 O TYR A 19 5.365 -15.264 -17.422 1.00 0.00 O ATOM 281 CB TYR A 19 7.354 -16.255 -15.011 1.00 0.00 C ATOM 282 CG TYR A 19 6.674 -17.444 -15.556 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.096 -18.014 -16.733 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.605 -17.991 -14.894 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.458 -19.115 -17.237 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.967 -19.091 -15.397 1.00 0.00 C ATOM 287 CZ TYR A 19 5.393 -19.654 -16.570 1.00 0.00 C ATOM 288 OH TYR A 19 4.737 -20.789 -17.088 1.00 0.00 O ATOM 0 H TYR A 19 7.216 -13.986 -13.946 1.00 0.00 H new ATOM 0 HA TYR A 19 7.753 -14.894 -16.586 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.431 -16.422 -15.028 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.068 -16.129 -13.967 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.936 -17.591 -17.264 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.264 -17.550 -13.969 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.796 -19.558 -18.162 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.126 -19.516 -14.869 1.00 0.00 H new ATOM 0 HH TYR A 19 4.003 -21.044 -16.491 1.00 0.00 H new ATOM 298 N LYS A 20 4.672 -14.920 -15.316 1.00 0.00 N ATOM 299 CA LYS A 20 3.280 -14.988 -15.682 1.00 0.00 C ATOM 300 C LYS A 20 3.041 -13.925 -16.698 1.00 0.00 C ATOM 301 O LYS A 20 2.293 -14.114 -17.646 1.00 0.00 O ATOM 302 CB LYS A 20 2.348 -14.732 -14.508 1.00 0.00 C ATOM 303 CG LYS A 20 2.557 -15.726 -13.391 1.00 0.00 C ATOM 304 CD LYS A 20 2.141 -17.149 -13.782 1.00 0.00 C ATOM 305 CE LYS A 20 0.729 -17.495 -13.319 1.00 0.00 C ATOM 306 NZ LYS A 20 0.384 -18.880 -13.709 1.00 0.00 N ATOM 0 H LYS A 20 4.850 -14.761 -14.324 1.00 0.00 H new ATOM 0 HA LYS A 20 3.072 -15.991 -16.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.510 -13.723 -14.130 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.314 -14.782 -14.849 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.608 -15.725 -13.101 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.985 -15.411 -12.518 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.201 -17.257 -14.865 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.845 -17.861 -13.352 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.657 -17.386 -12.237 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.015 -16.798 -13.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.580 -19.101 -13.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.433 -18.972 -14.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.056 -19.542 -13.270 1.00 0.00 H new ATOM 320 N SER A 21 3.688 -12.778 -16.509 1.00 0.00 N ATOM 321 CA SER A 21 3.525 -11.679 -17.448 1.00 0.00 C ATOM 322 C SER A 21 4.067 -12.143 -18.781 1.00 0.00 C ATOM 323 O SER A 21 3.553 -11.782 -19.834 1.00 0.00 O ATOM 324 CB SER A 21 4.290 -10.403 -17.038 1.00 0.00 C ATOM 325 OG SER A 21 4.046 -9.360 -17.978 1.00 0.00 O ATOM 0 H SER A 21 4.318 -12.590 -15.729 1.00 0.00 H new ATOM 0 HA SER A 21 2.466 -11.421 -17.480 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.977 -10.086 -16.043 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.358 -10.612 -16.985 1.00 0.00 H new ATOM 0 HG SER A 21 4.535 -8.555 -17.707 1.00 0.00 H new ATOM 331 N CYS A 22 5.139 -12.959 -18.741 1.00 0.00 N ATOM 332 CA CYS A 22 5.739 -13.455 -19.969 1.00 0.00 C ATOM 333 C CYS A 22 4.741 -14.377 -20.633 1.00 0.00 C ATOM 334 O CYS A 22 4.602 -14.386 -21.850 1.00 0.00 O ATOM 335 CB CYS A 22 7.031 -14.257 -19.720 1.00 0.00 C ATOM 336 SG CYS A 22 7.954 -14.546 -21.265 1.00 0.00 S ATOM 0 H CYS A 22 5.591 -13.277 -17.884 1.00 0.00 H new ATOM 0 HA CYS A 22 5.994 -12.595 -20.587 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.663 -13.719 -19.014 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.783 -15.214 -19.260 1.00 0.00 H new ATOM 463 N GLN A 32 7.095 -24.140 -26.367 1.00 0.00 N ATOM 464 CA GLN A 32 8.515 -23.944 -26.151 1.00 0.00 C ATOM 465 C GLN A 32 8.733 -22.488 -25.846 1.00 0.00 C ATOM 466 O GLN A 32 9.526 -22.138 -24.981 1.00 0.00 O ATOM 467 CB GLN A 32 9.352 -24.292 -27.373 1.00 0.00 C ATOM 468 CG GLN A 32 10.851 -24.185 -27.106 1.00 0.00 C ATOM 469 CD GLN A 32 11.593 -24.644 -28.352 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.985 -25.058 -29.334 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.946 -24.570 -28.313 1.00 0.00 N ATOM 0 HA GLN A 32 8.824 -24.600 -25.337 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.115 -25.306 -27.694 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.084 -23.627 -28.194 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.120 -23.158 -26.861 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.129 -24.800 -26.250 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.414 -24.220 -27.477 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.496 -24.865 -29.120 1.00 0.00 H new ATOM 480 N SER A 33 8.027 -21.613 -26.571 1.00 0.00 N ATOM 481 CA SER A 33 8.180 -20.185 -26.344 1.00 0.00 C ATOM 482 C SER A 33 7.743 -19.899 -24.924 1.00 0.00 C ATOM 483 O SER A 33 8.368 -19.112 -24.219 1.00 0.00 O ATOM 484 CB SER A 33 7.325 -19.325 -27.283 1.00 0.00 C ATOM 485 OG SER A 33 7.721 -19.532 -28.632 1.00 0.00 O ATOM 0 H SER A 33 7.361 -21.867 -27.301 1.00 0.00 H new ATOM 0 HA SER A 33 9.223 -19.930 -26.531 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.272 -19.578 -27.162 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.432 -18.272 -27.022 1.00 0.00 H new ATOM 0 HG SER A 33 7.168 -18.980 -29.224 1.00 0.00 H new ATOM 491 N CYS A 34 6.640 -20.543 -24.483 1.00 0.00 N ATOM 492 CA CYS A 34 6.157 -20.322 -23.127 1.00 0.00 C ATOM 493 C CYS A 34 7.151 -20.960 -22.183 1.00 0.00 C ATOM 494 O CYS A 34 7.336 -20.504 -21.060 1.00 0.00 O ATOM 495 CB CYS A 34 4.768 -20.948 -22.855 1.00 0.00 C ATOM 496 SG CYS A 34 3.470 -19.676 -22.786 1.00 0.00 S ATOM 0 H CYS A 34 6.090 -21.199 -25.037 1.00 0.00 H new ATOM 0 HA CYS A 34 6.056 -19.246 -22.983 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.532 -21.669 -23.638 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.792 -21.497 -21.914 1.00 0.00 H new ATOM 0 HG CYS A 34 2.321 -20.240 -22.559 1.00 0.00 H new ATOM 501 N HIS A 35 7.805 -22.046 -22.637 1.00 0.00 N ATOM 502 CA HIS A 35 8.776 -22.720 -21.799 1.00 0.00 C ATOM 503 C HIS A 35 9.924 -21.776 -21.592 1.00 0.00 C ATOM 504 O HIS A 35 10.505 -21.725 -20.526 1.00 0.00 O ATOM 505 CB HIS A 35 9.330 -24.003 -22.420 1.00 0.00 C ATOM 506 CG HIS A 35 10.408 -24.639 -21.603 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.113 -25.174 -20.350 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.726 -24.798 -21.886 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.272 -25.640 -19.917 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.269 -25.439 -20.803 1.00 0.00 N ATOM 0 H HIS A 35 7.673 -22.457 -23.561 1.00 0.00 H new ATOM 0 HA HIS A 35 8.275 -23.000 -20.872 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.516 -24.715 -22.552 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.721 -23.778 -23.412 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.241 -24.484 -22.781 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.405 -26.127 -18.962 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.245 -25.713 -20.688 1.00 0.00 H new ATOM 518 N GLN A 36 10.269 -21.005 -22.641 1.00 0.00 N ATOM 519 CA GLN A 36 11.371 -20.066 -22.534 1.00 0.00 C ATOM 520 C GLN A 36 11.036 -19.098 -21.446 1.00 0.00 C ATOM 521 O GLN A 36 11.898 -18.671 -20.701 1.00 0.00 O ATOM 522 CB GLN A 36 11.601 -19.264 -23.810 1.00 0.00 C ATOM 523 CG GLN A 36 12.161 -20.116 -24.941 1.00 0.00 C ATOM 524 CD GLN A 36 13.662 -20.222 -24.756 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.417 -19.378 -25.225 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.110 -21.284 -24.050 1.00 0.00 N ATOM 0 H GLN A 36 9.804 -21.021 -23.549 1.00 0.00 H new ATOM 0 HA GLN A 36 12.277 -20.639 -22.335 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.660 -18.816 -24.129 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.289 -18.445 -23.601 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.706 -21.106 -24.932 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.928 -19.667 -25.906 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.448 -21.964 -23.677 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.110 -21.405 -23.891 1.00 0.00 H new ATOM 535 N CYS A 37 9.760 -18.732 -21.347 1.00 0.00 N ATOM 536 CA CYS A 37 9.343 -17.791 -20.318 1.00 0.00 C ATOM 537 C CYS A 37 9.612 -18.428 -18.990 1.00 0.00 C ATOM 538 O CYS A 37 10.057 -17.775 -18.051 1.00 0.00 O ATOM 539 CB CYS A 37 7.850 -17.461 -20.373 1.00 0.00 C ATOM 540 SG CYS A 37 7.441 -16.429 -21.818 1.00 0.00 S ATOM 0 H CYS A 37 9.012 -19.066 -21.955 1.00 0.00 H new ATOM 0 HA CYS A 37 9.895 -16.864 -20.474 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.274 -18.386 -20.411 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.558 -16.941 -19.460 1.00 0.00 H new ATOM 545 N HIS A 38 9.343 -19.722 -18.900 1.00 0.00 N ATOM 546 CA HIS A 38 9.549 -20.436 -17.657 1.00 0.00 C ATOM 547 C HIS A 38 11.023 -20.559 -17.440 1.00 0.00 C ATOM 548 O HIS A 38 11.510 -20.456 -16.323 1.00 0.00 O ATOM 549 CB HIS A 38 8.957 -21.835 -17.674 1.00 0.00 C ATOM 550 CG HIS A 38 9.052 -22.518 -16.368 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.957 -22.536 -15.508 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.100 -23.167 -15.815 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.384 -23.199 -14.455 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.667 -23.602 -14.589 1.00 0.00 N ATOM 0 H HIS A 38 8.985 -20.291 -19.667 1.00 0.00 H new ATOM 0 HA HIS A 38 9.052 -19.877 -16.864 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.910 -21.777 -17.972 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.470 -22.432 -18.428 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.078 -23.313 -16.249 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.779 -23.398 -13.583 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.211 -24.130 -13.907 1.00 0.00 H new ATOM 562 N VAL A 39 11.750 -20.796 -18.511 1.00 0.00 N ATOM 563 CA VAL A 39 13.178 -20.933 -18.411 1.00 0.00 C ATOM 564 C VAL A 39 13.734 -19.603 -17.976 1.00 0.00 C ATOM 565 O VAL A 39 14.678 -19.538 -17.192 1.00 0.00 O ATOM 566 CB VAL A 39 13.812 -21.309 -19.705 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.323 -21.170 -19.562 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.380 -22.730 -20.042 1.00 0.00 C ATOM 0 H VAL A 39 11.374 -20.897 -19.454 1.00 0.00 H new ATOM 0 HA VAL A 39 13.395 -21.729 -17.699 1.00 0.00 H new ATOM 0 HB VAL A 39 13.501 -20.659 -20.523 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.804 -21.442 -20.502 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.571 -20.139 -19.312 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.676 -21.830 -18.770 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.830 -23.033 -20.987 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.706 -23.406 -19.252 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.294 -22.769 -20.129 1.00 0.00 H new ATOM 578 N LYS A 40 13.150 -18.509 -18.490 1.00 0.00 N ATOM 579 CA LYS A 40 13.625 -17.193 -18.119 1.00 0.00 C ATOM 580 C LYS A 40 13.347 -17.037 -16.666 1.00 0.00 C ATOM 581 O LYS A 40 14.119 -16.446 -15.939 1.00 0.00 O ATOM 582 CB LYS A 40 12.921 -16.053 -18.867 1.00 0.00 C ATOM 583 CG LYS A 40 13.341 -15.972 -20.330 1.00 0.00 C ATOM 584 CD LYS A 40 12.199 -15.543 -21.242 1.00 0.00 C ATOM 585 CE LYS A 40 12.403 -14.144 -21.815 1.00 0.00 C ATOM 586 NZ LYS A 40 11.337 -13.826 -22.792 1.00 0.00 N ATOM 0 H LYS A 40 12.369 -18.520 -19.146 1.00 0.00 H new ATOM 0 HA LYS A 40 14.683 -17.126 -18.372 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.842 -16.196 -18.809 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.144 -15.107 -18.375 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.166 -15.266 -20.429 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.713 -16.945 -20.652 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.104 -16.257 -22.060 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.263 -15.571 -20.684 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.398 -13.410 -21.009 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.378 -14.080 -22.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.399 -12.823 -23.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.455 -14.417 -23.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.407 -14.014 -22.365 1.00 0.00 H new ATOM 600 N HIS A 41 12.204 -17.575 -16.225 1.00 0.00 N ATOM 601 CA HIS A 41 11.842 -17.496 -14.834 1.00 0.00 C ATOM 602 C HIS A 41 12.865 -18.268 -14.060 1.00 0.00 C ATOM 603 O HIS A 41 13.301 -17.849 -13.004 1.00 0.00 O ATOM 604 CB HIS A 41 10.486 -18.112 -14.544 1.00 0.00 C ATOM 605 CG HIS A 41 10.154 -18.168 -13.081 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.379 -19.337 -12.359 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.639 -17.207 -12.270 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.991 -19.040 -11.132 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.540 -17.775 -11.029 1.00 0.00 N ATOM 0 H HIS A 41 11.530 -18.062 -16.816 1.00 0.00 H new ATOM 0 HA HIS A 41 11.798 -16.443 -14.556 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.717 -17.538 -15.061 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.460 -19.122 -14.953 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.364 -16.200 -12.548 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.031 -19.733 -10.305 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.190 -17.324 -10.184 1.00 0.00 H new ATOM 617 N THR A 42 13.257 -19.430 -14.594 1.00 0.00 N ATOM 618 CA THR A 42 14.224 -20.257 -13.927 1.00 0.00 C ATOM 619 C THR A 42 15.512 -19.459 -13.780 1.00 0.00 C ATOM 620 O THR A 42 16.111 -19.429 -12.716 1.00 0.00 O ATOM 621 CB THR A 42 14.531 -21.524 -14.694 1.00 0.00 C ATOM 622 OG1 THR A 42 13.385 -22.371 -14.714 1.00 0.00 O ATOM 623 CG2 THR A 42 15.697 -22.231 -14.031 1.00 0.00 C ATOM 0 H THR A 42 12.913 -19.802 -15.479 1.00 0.00 H new ATOM 0 HA THR A 42 13.809 -20.546 -12.962 1.00 0.00 H new ATOM 0 HB THR A 42 14.794 -21.278 -15.723 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.657 -21.925 -15.195 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.926 -23.146 -14.577 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.569 -21.578 -14.036 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.435 -22.478 -13.002 1.00 0.00 H new ATOM 631 N ASP A 43 15.948 -18.798 -14.866 1.00 0.00 N ATOM 632 CA ASP A 43 17.188 -18.020 -14.808 1.00 0.00 C ATOM 633 C ASP A 43 16.937 -16.782 -13.958 1.00 0.00 C ATOM 634 O ASP A 43 17.827 -16.307 -13.256 1.00 0.00 O ATOM 635 CB ASP A 43 17.669 -17.548 -16.189 1.00 0.00 C ATOM 636 CG ASP A 43 18.198 -18.699 -17.034 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.457 -19.788 -16.455 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.349 -18.504 -18.269 1.00 0.00 O ATOM 0 H ASP A 43 15.473 -18.788 -15.769 1.00 0.00 H new ATOM 0 HA ASP A 43 17.957 -18.669 -14.389 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.846 -17.062 -16.713 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.452 -16.800 -16.064 1.00 0.00 H new ATOM 643 N CYS A 44 15.714 -16.250 -14.023 1.00 0.00 N ATOM 644 CA CYS A 44 15.380 -15.049 -13.257 1.00 0.00 C ATOM 645 C CYS A 44 15.422 -15.417 -11.822 1.00 0.00 C ATOM 646 O CYS A 44 15.856 -14.646 -10.981 1.00 0.00 O ATOM 647 CB CYS A 44 13.956 -14.507 -13.562 1.00 0.00 C ATOM 648 SG CYS A 44 13.681 -12.857 -12.825 1.00 0.00 S ATOM 0 H CYS A 44 14.951 -16.624 -14.588 1.00 0.00 H new ATOM 0 HA CYS A 44 16.094 -14.270 -13.526 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.813 -14.451 -14.641 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.212 -15.205 -13.177 1.00 0.00 H new ATOM 653 N VAL A 45 14.966 -16.614 -11.524 1.00 0.00 N ATOM 654 CA VAL A 45 14.937 -17.069 -10.176 1.00 0.00 C ATOM 655 C VAL A 45 16.329 -17.452 -9.780 1.00 0.00 C ATOM 656 O VAL A 45 16.755 -17.197 -8.685 1.00 0.00 O ATOM 657 CB VAL A 45 14.056 -18.270 -10.001 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.647 -19.158 -8.894 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.640 -17.784 -9.688 1.00 0.00 C ATOM 0 H VAL A 45 14.612 -17.282 -12.209 1.00 0.00 H new ATOM 0 HA VAL A 45 14.541 -16.264 -9.557 1.00 0.00 H new ATOM 0 HB VAL A 45 14.004 -18.876 -10.906 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.016 -20.036 -8.756 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.651 -19.474 -9.178 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.694 -18.595 -7.962 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.981 -18.643 -9.557 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.652 -17.193 -8.772 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.276 -17.170 -10.512 1.00 0.00 H new ATOM 669 N ASN A 46 17.047 -18.064 -10.682 1.00 0.00 N ATOM 670 CA ASN A 46 18.390 -18.499 -10.381 1.00 0.00 C ATOM 671 C ASN A 46 19.250 -17.295 -10.067 1.00 0.00 C ATOM 672 O ASN A 46 20.174 -17.381 -9.264 1.00 0.00 O ATOM 673 CB ASN A 46 19.031 -19.221 -11.539 1.00 0.00 C ATOM 674 CG ASN A 46 18.631 -20.681 -11.595 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.495 -21.340 -10.569 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.434 -21.202 -12.824 1.00 0.00 N ATOM 0 H ASN A 46 16.729 -18.274 -11.628 1.00 0.00 H new ATOM 0 HA ASN A 46 18.320 -19.181 -9.533 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.748 -18.732 -12.471 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.115 -19.146 -11.456 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.161 -22.180 -12.926 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.558 -20.618 -13.651 1.00 0.00 H new ATOM 683 N THR A 47 18.968 -16.165 -10.694 1.00 0.00 N ATOM 684 CA THR A 47 19.784 -14.987 -10.454 1.00 0.00 C ATOM 685 C THR A 47 19.141 -14.159 -9.367 1.00 0.00 C ATOM 686 O THR A 47 19.815 -13.682 -8.456 1.00 0.00 O ATOM 687 CB THR A 47 19.925 -14.109 -11.674 1.00 0.00 C ATOM 688 OG1 THR A 47 20.519 -14.848 -12.739 1.00 0.00 O ATOM 689 CG2 THR A 47 20.800 -12.904 -11.314 1.00 0.00 C ATOM 0 H THR A 47 18.202 -16.039 -11.355 1.00 0.00 H new ATOM 0 HA THR A 47 20.776 -15.341 -10.173 1.00 0.00 H new ATOM 0 HB THR A 47 18.943 -13.765 -11.999 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.844 -15.426 -13.152 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.910 -12.261 -12.187 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.331 -12.342 -10.506 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.782 -13.251 -10.992 1.00 0.00 H new ATOM 697 N GLY A 48 17.825 -13.976 -9.448 1.00 0.00 N ATOM 698 CA GLY A 48 17.139 -13.159 -8.466 1.00 0.00 C ATOM 699 C GLY A 48 17.104 -13.887 -7.132 1.00 0.00 C ATOM 700 O GLY A 48 17.285 -13.273 -6.083 1.00 0.00 O ATOM 0 H GLY A 48 17.227 -14.376 -10.171 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.648 -12.201 -8.356 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.124 -12.944 -8.801 1.00 0.00 H new ATOM 704 N CYS A 49 16.867 -15.215 -7.152 1.00 0.00 N ATOM 705 CA CYS A 49 16.779 -15.946 -5.894 1.00 0.00 C ATOM 706 C CYS A 49 17.259 -17.364 -6.132 1.00 0.00 C ATOM 707 O CYS A 49 16.482 -18.319 -6.104 1.00 0.00 O ATOM 708 CB CYS A 49 15.338 -16.016 -5.358 1.00 0.00 C ATOM 709 SG CYS A 49 14.126 -15.906 -6.712 1.00 0.00 S ATOM 0 H CYS A 49 16.739 -15.775 -7.995 1.00 0.00 H new ATOM 0 HA CYS A 49 17.390 -15.422 -5.160 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.195 -16.949 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.171 -15.204 -4.650 1.00 0.00 H new ATOM 714 N PRO A 50 18.550 -17.494 -6.359 1.00 0.00 N ATOM 715 CA PRO A 50 19.184 -18.795 -6.602 1.00 0.00 C ATOM 716 C PRO A 50 18.719 -19.849 -5.634 1.00 0.00 C ATOM 717 O PRO A 50 18.750 -19.578 -4.402 1.00 0.00 O ATOM 718 CB PRO A 50 20.701 -18.520 -6.412 1.00 0.00 C ATOM 719 CG PRO A 50 20.796 -17.054 -5.984 1.00 0.00 C ATOM 720 CD PRO A 50 19.499 -16.409 -6.420 1.00 0.00 C ATOM 721 OXT PRO A 50 18.323 -20.951 -6.104 1.00 0.00 O ATOM 0 HA PRO A 50 18.934 -19.180 -7.590 1.00 0.00 H new ATOM 0 HB2 PRO A 50 21.128 -19.179 -5.656 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.251 -18.696 -7.336 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.931 -16.970 -4.906 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.651 -16.566 -6.451 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.216 -15.590 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.574 -15.996 -7.426 1.00 0.00 H new