USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 184 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 6 ASN : amide:sc= -0.0224 K(o=-0.022,f=-1.6!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.937 K(o=0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.971 -4.706 0.293 1.00 0.00 N ATOM 40 CA VAL A 4 -5.855 -4.101 1.607 1.00 0.00 C ATOM 41 C VAL A 4 -6.967 -3.086 1.822 1.00 0.00 C ATOM 42 O VAL A 4 -7.438 -2.453 0.873 1.00 0.00 O ATOM 43 CB VAL A 4 -4.493 -3.402 1.785 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.277 -2.993 3.229 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.364 -4.295 1.327 1.00 0.00 C ATOM 0 HA VAL A 4 -5.937 -4.900 2.343 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.500 -2.504 1.167 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.309 -2.502 3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.065 -2.305 3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.301 -3.878 3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.414 -3.779 1.463 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.365 -5.213 1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.497 -4.538 0.273 1.00 0.00 H new ATOM 55 N GLU A 5 -7.413 -2.979 3.061 1.00 0.00 N ATOM 56 CA GLU A 5 -8.385 -1.970 3.444 1.00 0.00 C ATOM 57 C GLU A 5 -7.746 -0.583 3.407 1.00 0.00 C ATOM 58 O GLU A 5 -6.521 -0.449 3.479 1.00 0.00 O ATOM 59 CB GLU A 5 -8.922 -2.256 4.847 1.00 0.00 C ATOM 60 CG GLU A 5 -7.868 -2.180 5.932 1.00 0.00 C ATOM 61 CD GLU A 5 -8.444 -2.392 7.310 1.00 0.00 C ATOM 62 OE1 GLU A 5 -8.925 -1.410 7.910 1.00 0.00 O ATOM 63 OE2 GLU A 5 -8.434 -3.542 7.797 1.00 0.00 O ATOM 0 H GLU A 5 -7.114 -3.585 3.826 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.213 -2.000 2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.716 -1.544 5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.371 -3.249 4.859 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.101 -2.931 5.743 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.379 -1.207 5.892 1.00 0.00 H new ATOM 70 N ASN A 6 -8.581 0.439 3.295 1.00 0.00 N ATOM 71 CA ASN A 6 -8.112 1.816 3.235 1.00 0.00 C ATOM 72 C ASN A 6 -7.349 2.176 4.496 1.00 0.00 C ATOM 73 O ASN A 6 -7.866 2.044 5.606 1.00 0.00 O ATOM 74 CB ASN A 6 -9.284 2.785 3.066 1.00 0.00 C ATOM 75 CG ASN A 6 -9.944 2.708 1.703 1.00 0.00 C ATOM 76 OD1 ASN A 6 -9.884 1.685 1.023 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.606 3.784 1.310 1.00 0.00 N ATOM 0 H ASN A 6 -9.595 0.339 3.243 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.450 1.901 2.373 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.030 2.578 3.834 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.930 3.802 3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.091 3.785 0.413 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.631 4.613 1.904 1.00 0.00 H new ATOM 84 N GLY A 7 -6.122 2.630 4.319 1.00 0.00 N ATOM 85 CA GLY A 7 -5.295 2.988 5.448 1.00 0.00 C ATOM 86 C GLY A 7 -4.290 1.911 5.786 1.00 0.00 C ATOM 87 O GLY A 7 -3.387 2.131 6.592 1.00 0.00 O ATOM 0 H GLY A 7 -5.681 2.758 3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.769 3.917 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.929 3.176 6.315 1.00 0.00 H new ATOM 91 N GLY A 8 -4.441 0.748 5.167 1.00 0.00 N ATOM 92 CA GLY A 8 -3.519 -0.345 5.409 1.00 0.00 C ATOM 93 C GLY A 8 -2.125 -0.047 4.899 1.00 0.00 C ATOM 94 O GLY A 8 -1.954 0.726 3.953 1.00 0.00 O ATOM 0 H GLY A 8 -5.186 0.541 4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.476 -0.550 6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.895 -1.247 4.926 1.00 0.00 H new ATOM 98 N PHE A 9 -1.130 -0.653 5.527 1.00 0.00 N ATOM 99 CA PHE A 9 0.258 -0.446 5.157 1.00 0.00 C ATOM 100 C PHE A 9 0.704 -1.494 4.142 1.00 0.00 C ATOM 101 O PHE A 9 0.526 -2.694 4.357 1.00 0.00 O ATOM 102 CB PHE A 9 1.141 -0.518 6.409 1.00 0.00 C ATOM 103 CG PHE A 9 2.594 -0.194 6.172 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.481 -1.173 5.750 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.073 1.090 6.384 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.815 -0.878 5.543 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.407 1.390 6.177 1.00 0.00 C ATOM 108 CZ PHE A 9 5.279 0.405 5.757 1.00 0.00 C ATOM 0 H PHE A 9 -1.263 -1.300 6.305 1.00 0.00 H new ATOM 0 HA PHE A 9 0.357 0.539 4.701 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.746 0.170 7.156 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.070 -1.521 6.830 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.125 -2.178 5.581 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.397 1.864 6.714 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.494 -1.650 5.214 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.767 2.395 6.344 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.321 0.637 5.596 1.00 0.00 H new ATOM 118 N CYS A 10 1.273 -1.038 3.040 1.00 0.00 N ATOM 119 CA CYS A 10 1.838 -1.937 2.047 1.00 0.00 C ATOM 120 C CYS A 10 3.316 -1.631 1.849 1.00 0.00 C ATOM 121 O CYS A 10 3.708 -0.469 1.748 1.00 0.00 O ATOM 122 CB CYS A 10 1.084 -1.828 0.716 1.00 0.00 C ATOM 123 SG CYS A 10 0.844 -0.125 0.115 1.00 0.00 S ATOM 0 H CYS A 10 1.357 -0.048 2.809 1.00 0.00 H new ATOM 0 HA CYS A 10 1.734 -2.960 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.628 -2.393 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.108 -2.301 0.827 1.00 0.00 H new ATOM 128 N PRO A 11 4.163 -2.673 1.838 1.00 0.00 N ATOM 129 CA PRO A 11 5.602 -2.519 1.610 1.00 0.00 C ATOM 130 C PRO A 11 5.904 -1.996 0.211 1.00 0.00 C ATOM 131 O PRO A 11 5.023 -1.972 -0.649 1.00 0.00 O ATOM 132 CB PRO A 11 6.150 -3.940 1.786 1.00 0.00 C ATOM 133 CG PRO A 11 4.981 -4.826 1.525 1.00 0.00 C ATOM 134 CD PRO A 11 3.790 -4.080 2.054 1.00 0.00 C ATOM 0 HA PRO A 11 6.050 -1.795 2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.964 -4.141 1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.546 -4.091 2.790 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.874 -5.032 0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.097 -5.787 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.878 -4.343 1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.614 -4.294 3.108 1.00 0.00 H new ATOM 142 N ASP A 12 7.156 -1.593 0.012 1.00 0.00 N ATOM 143 CA ASP A 12 7.621 -0.984 -1.236 1.00 0.00 C ATOM 144 C ASP A 12 7.080 -1.695 -2.473 1.00 0.00 C ATOM 145 O ASP A 12 7.485 -2.822 -2.783 1.00 0.00 O ATOM 146 CB ASP A 12 9.149 -0.990 -1.280 1.00 0.00 C ATOM 147 CG ASP A 12 9.766 -0.092 -0.231 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.875 1.131 -0.466 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.155 -0.606 0.837 1.00 0.00 O ATOM 0 H ASP A 12 7.886 -1.680 0.719 1.00 0.00 H new ATOM 0 HA ASP A 12 7.243 0.038 -1.251 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.509 -2.009 -1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.481 -0.670 -2.268 1.00 0.00 H new ATOM 154 N PRO A 13 6.157 -1.036 -3.199 1.00 0.00 N ATOM 155 CA PRO A 13 5.562 -1.575 -4.431 1.00 0.00 C ATOM 156 C PRO A 13 6.602 -1.878 -5.500 1.00 0.00 C ATOM 157 O PRO A 13 6.339 -2.619 -6.443 1.00 0.00 O ATOM 158 CB PRO A 13 4.637 -0.455 -4.909 1.00 0.00 C ATOM 159 CG PRO A 13 4.336 0.331 -3.686 1.00 0.00 C ATOM 160 CD PRO A 13 5.590 0.284 -2.861 1.00 0.00 C ATOM 0 HA PRO A 13 5.054 -2.521 -4.245 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.120 0.161 -5.667 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.727 -0.856 -5.356 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.068 1.358 -3.935 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.493 -0.095 -3.143 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.273 1.094 -3.117 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.376 0.371 -1.796 1.00 0.00 H new ATOM 168 N GLU A 14 7.774 -1.291 -5.355 1.00 0.00 N ATOM 169 CA GLU A 14 8.873 -1.552 -6.267 1.00 0.00 C ATOM 170 C GLU A 14 9.283 -3.022 -6.201 1.00 0.00 C ATOM 171 O GLU A 14 9.581 -3.642 -7.221 1.00 0.00 O ATOM 172 CB GLU A 14 10.084 -0.666 -5.938 1.00 0.00 C ATOM 173 CG GLU A 14 9.851 0.832 -6.115 1.00 0.00 C ATOM 174 CD GLU A 14 8.826 1.399 -5.156 1.00 0.00 C ATOM 175 OE1 GLU A 14 8.903 1.093 -3.952 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.945 2.160 -5.603 1.00 0.00 O ATOM 0 H GLU A 14 7.991 -0.627 -4.611 1.00 0.00 H new ATOM 0 HA GLU A 14 8.532 -1.318 -7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.383 -0.853 -4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.919 -0.967 -6.572 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.796 1.358 -5.978 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.526 1.023 -7.138 1.00 0.00 H new ATOM 183 N LYS A 15 9.280 -3.584 -4.998 1.00 0.00 N ATOM 184 CA LYS A 15 9.737 -4.953 -4.803 1.00 0.00 C ATOM 185 C LYS A 15 8.569 -5.941 -4.767 1.00 0.00 C ATOM 186 O LYS A 15 8.622 -6.992 -5.400 1.00 0.00 O ATOM 187 CB LYS A 15 10.565 -5.057 -3.515 1.00 0.00 C ATOM 188 CG LYS A 15 11.070 -6.464 -3.180 1.00 0.00 C ATOM 189 CD LYS A 15 12.196 -6.923 -4.104 1.00 0.00 C ATOM 190 CE LYS A 15 11.667 -7.604 -5.359 1.00 0.00 C ATOM 191 NZ LYS A 15 12.762 -8.061 -6.251 1.00 0.00 N ATOM 0 H LYS A 15 8.968 -3.115 -4.148 1.00 0.00 H new ATOM 0 HA LYS A 15 10.365 -5.218 -5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.423 -4.390 -3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.960 -4.697 -2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.422 -6.483 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.241 -7.168 -3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.804 -6.064 -4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.848 -7.611 -3.566 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.051 -8.457 -5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.023 -6.912 -5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.356 -8.518 -7.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.335 -7.244 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.363 -8.741 -5.743 1.00 0.00 H new ATOM 205 N MET A 16 7.517 -5.607 -4.031 1.00 0.00 N ATOM 206 CA MET A 16 6.411 -6.543 -3.827 1.00 0.00 C ATOM 207 C MET A 16 5.160 -6.128 -4.589 1.00 0.00 C ATOM 208 O MET A 16 4.093 -6.726 -4.421 1.00 0.00 O ATOM 209 CB MET A 16 6.092 -6.667 -2.337 1.00 0.00 C ATOM 210 CG MET A 16 7.187 -7.351 -1.540 1.00 0.00 C ATOM 211 SD MET A 16 6.790 -7.487 0.211 1.00 0.00 S ATOM 212 CE MET A 16 8.260 -8.306 0.818 1.00 0.00 C ATOM 0 H MET A 16 7.403 -4.705 -3.568 1.00 0.00 H new ATOM 0 HA MET A 16 6.730 -7.510 -4.216 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.921 -5.672 -1.926 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.163 -7.225 -2.217 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.359 -8.347 -1.948 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.117 -6.794 -1.655 1.00 0.00 H new ATOM 0 HE1 MET A 16 8.171 -8.464 1.893 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.373 -9.268 0.318 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.133 -7.686 0.613 1.00 0.00 H new ATOM 222 N GLY A 17 5.293 -5.114 -5.431 1.00 0.00 N ATOM 223 CA GLY A 17 4.148 -4.599 -6.154 1.00 0.00 C ATOM 224 C GLY A 17 3.203 -3.840 -5.244 1.00 0.00 C ATOM 225 O GLY A 17 3.276 -3.962 -4.020 1.00 0.00 O ATOM 0 H GLY A 17 6.174 -4.638 -5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.489 -3.942 -6.954 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.614 -5.424 -6.625 1.00 0.00 H new ATOM 229 N ASP A 18 2.337 -3.034 -5.824 1.00 0.00 N ATOM 230 CA ASP A 18 1.340 -2.330 -5.043 1.00 0.00 C ATOM 231 C ASP A 18 0.124 -3.228 -4.870 1.00 0.00 C ATOM 232 O ASP A 18 -0.449 -3.712 -5.846 1.00 0.00 O ATOM 233 CB ASP A 18 0.957 -0.990 -5.703 1.00 0.00 C ATOM 234 CG ASP A 18 -0.008 -1.127 -6.865 1.00 0.00 C ATOM 235 OD1 ASP A 18 0.373 -1.699 -7.907 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.157 -0.650 -6.743 1.00 0.00 O ATOM 0 H ASP A 18 2.303 -2.851 -6.827 1.00 0.00 H new ATOM 0 HA ASP A 18 1.753 -2.092 -4.063 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.512 -0.340 -4.950 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.864 -0.497 -6.054 1.00 0.00 H new ATOM 241 N TRP A 19 -0.233 -3.503 -3.631 1.00 0.00 N ATOM 242 CA TRP A 19 -1.394 -4.316 -3.355 1.00 0.00 C ATOM 243 C TRP A 19 -2.336 -3.562 -2.434 1.00 0.00 C ATOM 244 O TRP A 19 -2.025 -3.277 -1.281 1.00 0.00 O ATOM 245 CB TRP A 19 -0.989 -5.685 -2.781 1.00 0.00 C ATOM 246 CG TRP A 19 -0.017 -5.638 -1.634 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.260 -5.149 -1.653 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.228 -6.144 -0.308 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.838 -5.286 -0.420 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.949 -5.899 0.422 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.301 -6.771 0.335 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.081 -6.256 1.760 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.163 -7.127 1.662 1.00 0.00 C ATOM 254 CH2 TRP A 19 0.021 -6.867 2.361 1.00 0.00 C ATOM 0 H TRP A 19 0.265 -3.175 -2.803 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.922 -4.517 -4.287 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.889 -6.203 -2.452 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.552 -6.282 -3.582 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.743 -4.717 -2.517 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.778 -4.981 -0.169 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.219 -6.973 -0.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.992 -6.056 2.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.983 -7.614 2.169 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.097 -7.157 3.399 1.00 0.00 H new ATOM 265 N CYS A 20 -3.479 -3.220 -2.986 1.00 0.00 N ATOM 266 CA CYS A 20 -4.462 -2.388 -2.323 1.00 0.00 C ATOM 267 C CYS A 20 -5.800 -2.587 -3.000 1.00 0.00 C ATOM 268 O CYS A 20 -5.855 -3.116 -4.109 1.00 0.00 O ATOM 269 CB CYS A 20 -4.031 -0.923 -2.456 1.00 0.00 C ATOM 270 SG CYS A 20 -5.221 0.313 -1.839 1.00 0.00 S ATOM 0 H CYS A 20 -3.757 -3.516 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.542 -2.653 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.090 -0.791 -1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.833 -0.716 -3.508 1.00 0.00 H new ATOM 275 N CYS A 21 -6.877 -2.193 -2.354 1.00 0.00 N ATOM 276 CA CYS A 21 -8.101 -1.996 -3.087 1.00 0.00 C ATOM 277 C CYS A 21 -8.130 -0.534 -3.485 1.00 0.00 C ATOM 278 O CYS A 21 -8.405 0.345 -2.670 1.00 0.00 O ATOM 279 CB CYS A 21 -9.329 -2.374 -2.256 1.00 0.00 C ATOM 280 SG CYS A 21 -10.130 -3.935 -2.770 1.00 0.00 S ATOM 0 H CYS A 21 -6.928 -2.008 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.132 -2.642 -3.965 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.034 -2.457 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.059 -1.567 -2.318 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.156 -4.168 -2.006 1.00 0.00 H new ATOM 285 N GLY A 22 -7.837 -0.292 -4.745 1.00 0.00 N ATOM 286 CA GLY A 22 -7.636 1.056 -5.219 1.00 0.00 C ATOM 287 C GLY A 22 -6.194 1.277 -5.636 1.00 0.00 C ATOM 288 O GLY A 22 -5.734 0.706 -6.627 1.00 0.00 O ATOM 0 H GLY A 22 -7.733 -1.014 -5.458 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.296 1.250 -6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.904 1.765 -4.435 1.00 0.00 H new ATOM 292 N ARG A 23 -5.470 2.073 -4.862 1.00 0.00 N ATOM 293 CA ARG A 23 -4.070 2.374 -5.151 1.00 0.00 C ATOM 294 C ARG A 23 -3.246 2.392 -3.871 1.00 0.00 C ATOM 295 O ARG A 23 -3.691 2.913 -2.851 1.00 0.00 O ATOM 296 CB ARG A 23 -3.943 3.732 -5.840 1.00 0.00 C ATOM 297 CG ARG A 23 -4.387 3.738 -7.292 1.00 0.00 C ATOM 298 CD ARG A 23 -4.335 5.138 -7.878 1.00 0.00 C ATOM 299 NE ARG A 23 -4.573 5.146 -9.318 1.00 0.00 N ATOM 300 CZ ARG A 23 -4.716 6.257 -10.036 1.00 0.00 C ATOM 301 NH1 ARG A 23 -4.684 7.443 -9.439 1.00 0.00 N ATOM 302 NH2 ARG A 23 -4.899 6.187 -11.348 1.00 0.00 N ATOM 0 H ARG A 23 -5.830 2.526 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.694 1.593 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.534 4.463 -5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.904 4.057 -5.788 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.747 3.074 -7.873 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.402 3.348 -7.366 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.080 5.763 -7.386 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.360 5.580 -7.671 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.633 4.250 -9.801 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.550 7.502 -8.430 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.794 8.294 -9.990 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.931 5.279 -11.811 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.008 7.042 -11.894 1.00 0.00 H new ATOM 316 N CYS A 24 -2.048 1.830 -3.921 1.00 0.00 N ATOM 317 CA CYS A 24 -1.159 1.875 -2.774 1.00 0.00 C ATOM 318 C CYS A 24 -0.138 2.991 -2.951 1.00 0.00 C ATOM 319 O CYS A 24 0.743 2.920 -3.811 1.00 0.00 O ATOM 320 CB CYS A 24 -0.465 0.529 -2.553 1.00 0.00 C ATOM 321 SG CYS A 24 -0.873 -0.250 -0.958 1.00 0.00 S ATOM 0 H CYS A 24 -1.673 1.343 -4.735 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.756 2.082 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.741 -0.149 -3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.614 0.672 -2.612 1.00 0.00 H new ATOM 326 N ILE A 25 -0.271 4.021 -2.128 1.00 0.00 N ATOM 327 CA ILE A 25 0.544 5.219 -2.237 1.00 0.00 C ATOM 328 C ILE A 25 1.158 5.558 -0.880 1.00 0.00 C ATOM 329 O ILE A 25 0.447 5.599 0.123 1.00 0.00 O ATOM 330 CB ILE A 25 -0.302 6.418 -2.715 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.097 6.058 -3.972 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.582 7.627 -2.979 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.015 7.161 -4.445 1.00 0.00 C ATOM 0 H ILE A 25 -0.948 4.048 -1.366 1.00 0.00 H new ATOM 0 HA ILE A 25 1.332 5.025 -2.965 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.007 6.669 -1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.401 5.808 -4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.689 5.164 -3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.034 8.461 -3.315 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.101 7.905 -2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.313 7.382 -3.750 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.545 6.834 -5.339 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.735 7.396 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.427 8.050 -4.676 1.00 0.00 H new ATOM 345 N ARG A 26 2.472 5.784 -0.858 1.00 0.00 N ATOM 346 CA ARG A 26 3.195 6.116 0.375 1.00 0.00 C ATOM 347 C ARG A 26 3.035 5.015 1.415 1.00 0.00 C ATOM 348 O ARG A 26 2.812 5.290 2.597 1.00 0.00 O ATOM 349 CB ARG A 26 2.727 7.460 0.953 1.00 0.00 C ATOM 350 CG ARG A 26 3.111 8.665 0.110 1.00 0.00 C ATOM 351 CD ARG A 26 4.611 8.721 -0.144 1.00 0.00 C ATOM 352 NE ARG A 26 5.379 8.678 1.099 1.00 0.00 N ATOM 353 CZ ARG A 26 6.628 8.223 1.191 1.00 0.00 C ATOM 354 NH1 ARG A 26 7.260 7.772 0.113 1.00 0.00 N ATOM 355 NH2 ARG A 26 7.245 8.222 2.362 1.00 0.00 N ATOM 0 H ARG A 26 3.064 5.743 -1.688 1.00 0.00 H new ATOM 0 HA ARG A 26 4.251 6.203 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.643 7.438 1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.147 7.580 1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.582 8.626 -0.842 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.793 9.578 0.614 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.903 7.885 -0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.853 9.634 -0.688 1.00 0.00 H new ATOM 0 HE ARG A 26 4.930 9.018 1.950 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.789 7.773 -0.792 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.216 7.425 0.190 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.764 8.569 3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.201 7.874 2.434 1.00 0.00 H new ATOM 369 N ASN A 27 3.150 3.773 0.956 1.00 0.00 N ATOM 370 CA ASN A 27 3.015 2.595 1.812 1.00 0.00 C ATOM 371 C ASN A 27 1.636 2.534 2.456 1.00 0.00 C ATOM 372 O ASN A 27 1.465 1.954 3.529 1.00 0.00 O ATOM 373 CB ASN A 27 4.090 2.566 2.904 1.00 0.00 C ATOM 374 CG ASN A 27 5.497 2.491 2.347 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.202 3.501 2.263 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.902 1.301 1.936 1.00 0.00 N ATOM 0 H ASN A 27 3.340 3.552 -0.022 1.00 0.00 H new ATOM 0 HA ASN A 27 3.145 1.724 1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.997 3.459 3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.916 1.709 3.555 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.831 1.191 1.530 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.285 0.494 2.025 1.00 0.00 H new ATOM 383 N GLU A 28 0.658 3.135 1.805 1.00 0.00 N ATOM 384 CA GLU A 28 -0.699 3.154 2.319 1.00 0.00 C ATOM 385 C GLU A 28 -1.666 2.746 1.220 1.00 0.00 C ATOM 386 O GLU A 28 -1.414 2.986 0.043 1.00 0.00 O ATOM 387 CB GLU A 28 -1.048 4.559 2.833 1.00 0.00 C ATOM 388 CG GLU A 28 -2.396 4.655 3.533 1.00 0.00 C ATOM 389 CD GLU A 28 -2.760 6.076 3.897 1.00 0.00 C ATOM 390 OE1 GLU A 28 -3.381 6.764 3.064 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.430 6.517 5.019 1.00 0.00 O ATOM 0 H GLU A 28 0.779 3.619 0.915 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.779 2.449 3.146 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.270 4.884 3.524 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.038 5.253 1.993 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.168 4.240 2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.377 4.046 4.437 1.00 0.00 H new ATOM 398 N CYS A 29 -2.773 2.152 1.606 1.00 0.00 N ATOM 399 CA CYS A 29 -3.776 1.717 0.655 1.00 0.00 C ATOM 400 C CYS A 29 -4.912 2.721 0.621 1.00 0.00 C ATOM 401 O CYS A 29 -5.560 2.980 1.638 1.00 0.00 O ATOM 402 CB CYS A 29 -4.294 0.334 1.051 1.00 0.00 C ATOM 403 SG CYS A 29 -5.668 -0.294 0.039 1.00 0.00 S ATOM 0 H CYS A 29 -3.004 1.957 2.580 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.335 1.653 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.468 -0.376 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.616 0.368 2.092 1.00 0.00 H new ATOM 408 N ARG A 30 -5.132 3.300 -0.550 1.00 0.00 N ATOM 409 CA ARG A 30 -6.100 4.369 -0.710 1.00 0.00 C ATOM 410 C ARG A 30 -7.108 4.027 -1.797 1.00 0.00 C ATOM 411 O ARG A 30 -6.768 3.402 -2.802 1.00 0.00 O ATOM 412 CB ARG A 30 -5.390 5.686 -1.050 1.00 0.00 C ATOM 413 CG ARG A 30 -4.326 6.083 -0.039 1.00 0.00 C ATOM 414 CD ARG A 30 -3.763 7.469 -0.320 1.00 0.00 C ATOM 415 NE ARG A 30 -2.742 7.842 0.658 1.00 0.00 N ATOM 416 CZ ARG A 30 -1.782 8.741 0.438 1.00 0.00 C ATOM 417 NH1 ARG A 30 -1.715 9.376 -0.725 1.00 0.00 N ATOM 418 NH2 ARG A 30 -0.896 9.010 1.385 1.00 0.00 N ATOM 0 H ARG A 30 -4.647 3.043 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.634 4.487 0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.929 5.597 -2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.131 6.482 -1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.752 6.061 0.964 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.517 5.352 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.334 7.492 -1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.570 8.201 -0.302 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.766 7.384 1.569 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.399 9.177 -1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.979 10.063 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.948 8.529 2.283 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.162 9.698 1.216 1.00 0.00 H new