USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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 K(o=0,f=-0.89) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= 1.31 (180deg=1.2) 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= -0.326 X(o=-0.33,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -6.115 -5.063 0.552 1.00 0.00 N ATOM 40 CA VAL A 4 -6.120 -4.471 1.873 1.00 0.00 C ATOM 41 C VAL A 4 -7.000 -3.227 1.852 1.00 0.00 C ATOM 42 O VAL A 4 -7.105 -2.555 0.825 1.00 0.00 O ATOM 43 CB VAL A 4 -4.684 -4.124 2.336 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.078 -3.030 1.482 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.658 -3.731 3.802 1.00 0.00 C ATOM 0 HA VAL A 4 -6.522 -5.190 2.587 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.079 -5.022 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.070 -2.810 1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.036 -3.360 0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.691 -2.131 1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.636 -3.493 4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.292 -2.858 3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.027 -4.559 4.407 1.00 0.00 H new ATOM 55 N GLU A 5 -7.674 -2.967 2.959 1.00 0.00 N ATOM 56 CA GLU A 5 -8.561 -1.818 3.065 1.00 0.00 C ATOM 57 C GLU A 5 -7.768 -0.518 3.182 1.00 0.00 C ATOM 58 O GLU A 5 -6.568 -0.533 3.475 1.00 0.00 O ATOM 59 CB GLU A 5 -9.486 -1.982 4.266 1.00 0.00 C ATOM 60 CG GLU A 5 -10.505 -3.098 4.103 1.00 0.00 C ATOM 61 CD GLU A 5 -11.432 -2.873 2.927 1.00 0.00 C ATOM 62 OE1 GLU A 5 -12.267 -1.947 2.994 1.00 0.00 O ATOM 63 OE2 GLU A 5 -11.331 -3.616 1.929 1.00 0.00 O ATOM 0 H GLU A 5 -7.624 -3.539 3.802 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.160 -1.765 2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.884 -2.178 5.153 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.012 -1.043 4.439 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.983 -4.046 3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.095 -3.182 5.015 1.00 0.00 H new ATOM 70 N ASN A 6 -8.455 0.599 2.967 1.00 0.00 N ATOM 71 CA ASN A 6 -7.827 1.918 2.969 1.00 0.00 C ATOM 72 C ASN A 6 -7.161 2.209 4.305 1.00 0.00 C ATOM 73 O ASN A 6 -7.751 1.998 5.367 1.00 0.00 O ATOM 74 CB ASN A 6 -8.856 3.011 2.660 1.00 0.00 C ATOM 75 CG ASN A 6 -9.390 2.942 1.240 1.00 0.00 C ATOM 76 OD1 ASN A 6 -8.710 2.475 0.330 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.610 3.419 1.038 1.00 0.00 N ATOM 0 H ASN A 6 -9.459 0.617 2.787 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.063 1.916 2.191 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.688 2.927 3.359 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.400 3.988 2.823 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.014 3.406 0.102 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.145 3.799 1.819 1.00 0.00 H new ATOM 84 N GLY A 7 -5.931 2.696 4.241 1.00 0.00 N ATOM 85 CA GLY A 7 -5.165 2.959 5.442 1.00 0.00 C ATOM 86 C GLY A 7 -4.230 1.817 5.774 1.00 0.00 C ATOM 87 O GLY A 7 -3.346 1.952 6.620 1.00 0.00 O ATOM 0 H GLY A 7 -5.446 2.915 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.588 3.875 5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.845 3.127 6.277 1.00 0.00 H new ATOM 91 N GLY A 8 -4.428 0.688 5.099 1.00 0.00 N ATOM 92 CA GLY A 8 -3.575 -0.465 5.300 1.00 0.00 C ATOM 93 C GLY A 8 -2.144 -0.207 4.875 1.00 0.00 C ATOM 94 O GLY A 8 -1.882 0.670 4.049 1.00 0.00 O ATOM 0 H GLY A 8 -5.170 0.553 4.412 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.593 -0.748 6.353 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.972 -1.309 4.736 1.00 0.00 H new ATOM 98 N PHE A 9 -1.220 -0.966 5.442 1.00 0.00 N ATOM 99 CA PHE A 9 0.192 -0.801 5.145 1.00 0.00 C ATOM 100 C PHE A 9 0.624 -1.738 4.023 1.00 0.00 C ATOM 101 O PHE A 9 0.481 -2.956 4.132 1.00 0.00 O ATOM 102 CB PHE A 9 1.026 -1.068 6.401 1.00 0.00 C ATOM 103 CG PHE A 9 2.507 -0.875 6.204 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.073 0.385 6.301 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.331 -1.955 5.919 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.430 0.567 6.120 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.689 -1.778 5.737 1.00 0.00 C ATOM 108 CZ PHE A 9 5.238 -0.516 5.837 1.00 0.00 C ATOM 0 H PHE A 9 -1.425 -1.706 6.114 1.00 0.00 H new ATOM 0 HA PHE A 9 0.356 0.225 4.817 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.686 -0.406 7.198 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.844 -2.089 6.735 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.445 1.236 6.521 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.906 -2.945 5.839 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.858 1.555 6.200 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.320 -2.626 5.517 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.299 -0.376 5.694 1.00 0.00 H new ATOM 118 N CYS A 10 1.138 -1.162 2.947 1.00 0.00 N ATOM 119 CA CYS A 10 1.699 -1.942 1.852 1.00 0.00 C ATOM 120 C CYS A 10 3.093 -1.430 1.511 1.00 0.00 C ATOM 121 O CYS A 10 3.288 -0.235 1.294 1.00 0.00 O ATOM 122 CB CYS A 10 0.787 -1.895 0.620 1.00 0.00 C ATOM 123 SG CYS A 10 0.169 -0.229 0.195 1.00 0.00 S ATOM 0 H CYS A 10 1.179 -0.152 2.808 1.00 0.00 H new ATOM 0 HA CYS A 10 1.774 -2.982 2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.332 -2.295 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.066 -2.552 0.790 1.00 0.00 H new ATOM 128 N PRO A 11 4.090 -2.328 1.492 1.00 0.00 N ATOM 129 CA PRO A 11 5.478 -1.966 1.182 1.00 0.00 C ATOM 130 C PRO A 11 5.638 -1.461 -0.248 1.00 0.00 C ATOM 131 O PRO A 11 4.705 -1.529 -1.051 1.00 0.00 O ATOM 132 CB PRO A 11 6.246 -3.276 1.378 1.00 0.00 C ATOM 133 CG PRO A 11 5.218 -4.345 1.217 1.00 0.00 C ATOM 134 CD PRO A 11 3.947 -3.766 1.774 1.00 0.00 C ATOM 0 HA PRO A 11 5.836 -1.153 1.813 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.045 -3.381 0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.711 -3.319 2.363 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.098 -4.620 0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.505 -5.250 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.065 -4.187 1.291 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.848 -3.961 2.842 1.00 0.00 H new ATOM 142 N ASP A 12 6.828 -0.961 -0.555 1.00 0.00 N ATOM 143 CA ASP A 12 7.120 -0.381 -1.858 1.00 0.00 C ATOM 144 C ASP A 12 6.819 -1.370 -2.991 1.00 0.00 C ATOM 145 O ASP A 12 7.361 -2.480 -3.031 1.00 0.00 O ATOM 146 CB ASP A 12 8.582 0.092 -1.909 1.00 0.00 C ATOM 147 CG ASP A 12 9.588 -0.999 -1.614 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.625 -1.489 -0.462 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.376 -1.338 -2.512 1.00 0.00 O ATOM 0 H ASP A 12 7.617 -0.946 0.092 1.00 0.00 H new ATOM 0 HA ASP A 12 6.470 0.482 -2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.786 0.504 -2.897 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.717 0.902 -1.192 1.00 0.00 H new ATOM 154 N PRO A 13 5.918 -0.970 -3.921 1.00 0.00 N ATOM 155 CA PRO A 13 5.449 -1.825 -5.027 1.00 0.00 C ATOM 156 C PRO A 13 6.572 -2.382 -5.886 1.00 0.00 C ATOM 157 O PRO A 13 6.428 -3.427 -6.515 1.00 0.00 O ATOM 158 CB PRO A 13 4.583 -0.885 -5.866 1.00 0.00 C ATOM 159 CG PRO A 13 4.123 0.154 -4.911 1.00 0.00 C ATOM 160 CD PRO A 13 5.262 0.355 -3.952 1.00 0.00 C ATOM 0 HA PRO A 13 4.929 -2.702 -4.641 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.153 -0.446 -6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.741 -1.414 -6.312 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.878 1.081 -5.429 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.222 -0.166 -4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.944 1.134 -4.295 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.909 0.652 -2.965 1.00 0.00 H new ATOM 168 N GLU A 14 7.680 -1.673 -5.921 1.00 0.00 N ATOM 169 CA GLU A 14 8.820 -2.092 -6.718 1.00 0.00 C ATOM 170 C GLU A 14 9.461 -3.361 -6.153 1.00 0.00 C ATOM 171 O GLU A 14 10.009 -4.170 -6.900 1.00 0.00 O ATOM 172 CB GLU A 14 9.854 -0.969 -6.807 1.00 0.00 C ATOM 173 CG GLU A 14 10.457 -0.575 -5.474 1.00 0.00 C ATOM 174 CD GLU A 14 11.525 0.477 -5.616 1.00 0.00 C ATOM 175 OE1 GLU A 14 11.176 1.660 -5.783 1.00 0.00 O ATOM 176 OE2 GLU A 14 12.721 0.117 -5.584 1.00 0.00 O ATOM 0 H GLU A 14 7.819 -0.803 -5.407 1.00 0.00 H new ATOM 0 HA GLU A 14 8.458 -2.318 -7.721 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.655 -1.280 -7.478 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.385 -0.093 -7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.670 -0.204 -4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.881 -1.457 -4.995 1.00 0.00 H new ATOM 183 N LYS A 15 9.410 -3.527 -4.836 1.00 0.00 N ATOM 184 CA LYS A 15 10.006 -4.696 -4.198 1.00 0.00 C ATOM 185 C LYS A 15 8.976 -5.795 -3.937 1.00 0.00 C ATOM 186 O LYS A 15 9.235 -6.968 -4.207 1.00 0.00 O ATOM 187 CB LYS A 15 10.688 -4.308 -2.875 1.00 0.00 C ATOM 188 CG LYS A 15 12.224 -4.246 -2.910 1.00 0.00 C ATOM 189 CD LYS A 15 12.769 -3.110 -3.771 1.00 0.00 C ATOM 190 CE LYS A 15 12.773 -3.457 -5.252 1.00 0.00 C ATOM 191 NZ LYS A 15 13.482 -2.434 -6.065 1.00 0.00 N ATOM 0 H LYS A 15 8.965 -2.872 -4.193 1.00 0.00 H new ATOM 0 HA LYS A 15 10.752 -5.086 -4.891 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.310 -3.334 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.389 -5.024 -2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.598 -4.132 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.609 -5.194 -3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.167 -2.216 -3.612 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.784 -2.872 -3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.249 -4.427 -5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.746 -3.551 -5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.122 -2.455 -7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.319 -1.492 -5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.502 -2.638 -6.068 1.00 0.00 H new ATOM 205 N MET A 16 7.812 -5.428 -3.409 1.00 0.00 N ATOM 206 CA MET A 16 6.823 -6.430 -3.001 1.00 0.00 C ATOM 207 C MET A 16 5.544 -6.374 -3.833 1.00 0.00 C ATOM 208 O MET A 16 4.618 -7.158 -3.609 1.00 0.00 O ATOM 209 CB MET A 16 6.467 -6.268 -1.520 1.00 0.00 C ATOM 210 CG MET A 16 7.444 -6.939 -0.566 1.00 0.00 C ATOM 211 SD MET A 16 9.058 -6.142 -0.514 1.00 0.00 S ATOM 212 CE MET A 16 9.916 -7.208 0.642 1.00 0.00 C ATOM 0 H MET A 16 7.530 -4.460 -3.254 1.00 0.00 H new ATOM 0 HA MET A 16 7.288 -7.401 -3.170 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.418 -5.205 -1.284 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.471 -6.678 -1.350 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.017 -6.942 0.437 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.571 -7.980 -0.862 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.935 -6.847 0.782 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.394 -7.202 1.599 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.942 -8.224 0.249 1.00 0.00 H new ATOM 222 N GLY A 17 5.492 -5.469 -4.794 1.00 0.00 N ATOM 223 CA GLY A 17 4.270 -5.268 -5.550 1.00 0.00 C ATOM 224 C GLY A 17 3.250 -4.467 -4.764 1.00 0.00 C ATOM 225 O GLY A 17 3.262 -4.477 -3.533 1.00 0.00 O ATOM 0 H GLY A 17 6.271 -4.869 -5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.499 -4.751 -6.482 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.845 -6.235 -5.819 1.00 0.00 H new ATOM 229 N ASP A 18 2.377 -3.760 -5.460 1.00 0.00 N ATOM 230 CA ASP A 18 1.353 -2.971 -4.798 1.00 0.00 C ATOM 231 C ASP A 18 0.095 -3.797 -4.579 1.00 0.00 C ATOM 232 O ASP A 18 -0.504 -4.314 -5.527 1.00 0.00 O ATOM 233 CB ASP A 18 1.025 -1.702 -5.599 1.00 0.00 C ATOM 234 CG ASP A 18 0.491 -1.981 -6.989 1.00 0.00 C ATOM 235 OD1 ASP A 18 1.273 -2.428 -7.851 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.714 -1.753 -7.226 1.00 0.00 O ATOM 0 H ASP A 18 2.356 -3.716 -6.479 1.00 0.00 H new ATOM 0 HA ASP A 18 1.744 -2.668 -3.827 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.290 -1.115 -5.048 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.924 -1.092 -5.681 1.00 0.00 H new ATOM 241 N TRP A 19 -0.286 -3.948 -3.321 1.00 0.00 N ATOM 242 CA TRP A 19 -1.521 -4.618 -2.980 1.00 0.00 C ATOM 243 C TRP A 19 -2.401 -3.687 -2.157 1.00 0.00 C ATOM 244 O TRP A 19 -2.076 -3.321 -1.029 1.00 0.00 O ATOM 245 CB TRP A 19 -1.240 -5.931 -2.235 1.00 0.00 C ATOM 246 CG TRP A 19 -0.217 -5.815 -1.140 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.133 -5.662 -1.291 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.456 -5.865 0.271 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.741 -5.593 -0.067 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.791 -5.720 0.908 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.600 -6.011 1.061 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.923 -5.720 2.290 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.463 -6.011 2.434 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.208 -5.865 3.034 1.00 0.00 C ATOM 0 H TRP A 19 0.248 -3.613 -2.519 1.00 0.00 H new ATOM 0 HA TRP A 19 -2.054 -4.873 -3.896 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -2.173 -6.299 -1.807 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.902 -6.678 -2.954 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.646 -5.604 -2.240 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.741 -5.467 0.092 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.573 -6.122 0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.890 -5.609 2.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.339 -6.126 3.055 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.134 -5.867 4.111 1.00 0.00 H new ATOM 265 N CYS A 20 -3.498 -3.289 -2.763 1.00 0.00 N ATOM 266 CA CYS A 20 -4.445 -2.367 -2.165 1.00 0.00 C ATOM 267 C CYS A 20 -5.755 -2.463 -2.913 1.00 0.00 C ATOM 268 O CYS A 20 -5.767 -2.865 -4.077 1.00 0.00 O ATOM 269 CB CYS A 20 -3.902 -0.941 -2.273 1.00 0.00 C ATOM 270 SG CYS A 20 -5.084 0.377 -1.836 1.00 0.00 S ATOM 0 H CYS A 20 -3.763 -3.600 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.597 -2.617 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.029 -0.852 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.560 -0.776 -3.295 1.00 0.00 H new ATOM 275 N CYS A 21 -6.853 -2.106 -2.279 1.00 0.00 N ATOM 276 CA CYS A 21 -8.037 -1.831 -3.053 1.00 0.00 C ATOM 277 C CYS A 21 -7.975 -0.372 -3.462 1.00 0.00 C ATOM 278 O CYS A 21 -8.268 0.529 -2.676 1.00 0.00 O ATOM 279 CB CYS A 21 -9.312 -2.131 -2.270 1.00 0.00 C ATOM 280 SG CYS A 21 -10.183 -3.640 -2.822 1.00 0.00 S ATOM 0 H CYS A 21 -6.948 -2.003 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.067 -2.477 -3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.062 -2.233 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.988 -1.281 -2.357 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.250 -3.814 -2.099 1.00 0.00 H new ATOM 285 N GLY A 22 -7.609 -0.161 -4.709 1.00 0.00 N ATOM 286 CA GLY A 22 -7.330 1.170 -5.192 1.00 0.00 C ATOM 287 C GLY A 22 -5.874 1.311 -5.597 1.00 0.00 C ATOM 288 O GLY A 22 -5.440 0.723 -6.592 1.00 0.00 O ATOM 0 H GLY A 22 -7.498 -0.898 -5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.971 1.392 -6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.567 1.899 -4.417 1.00 0.00 H new ATOM 292 N ARG A 23 -5.111 2.061 -4.811 1.00 0.00 N ATOM 293 CA ARG A 23 -3.698 2.301 -5.097 1.00 0.00 C ATOM 294 C ARG A 23 -2.870 2.247 -3.818 1.00 0.00 C ATOM 295 O ARG A 23 -3.329 2.658 -2.756 1.00 0.00 O ATOM 296 CB ARG A 23 -3.503 3.672 -5.745 1.00 0.00 C ATOM 297 CG ARG A 23 -4.185 3.833 -7.092 1.00 0.00 C ATOM 298 CD ARG A 23 -3.965 5.224 -7.664 1.00 0.00 C ATOM 299 NE ARG A 23 -4.716 5.434 -8.900 1.00 0.00 N ATOM 300 CZ ARG A 23 -4.504 6.448 -9.736 1.00 0.00 C ATOM 301 NH1 ARG A 23 -3.533 7.322 -9.496 1.00 0.00 N ATOM 302 NH2 ARG A 23 -5.256 6.584 -10.820 1.00 0.00 N ATOM 0 H ARG A 23 -5.449 2.518 -3.964 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.366 1.520 -5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.880 4.438 -5.067 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.435 3.853 -5.868 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.800 3.087 -7.788 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.254 3.647 -6.985 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.264 5.970 -6.927 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.902 5.373 -7.856 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.447 4.763 -9.136 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.946 7.218 -8.668 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.374 8.097 -10.139 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.998 5.911 -11.014 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.093 7.361 -11.460 1.00 0.00 H new ATOM 316 N CYS A 24 -1.640 1.764 -3.928 1.00 0.00 N ATOM 317 CA CYS A 24 -0.727 1.753 -2.795 1.00 0.00 C ATOM 318 C CYS A 24 0.194 2.965 -2.882 1.00 0.00 C ATOM 319 O CYS A 24 1.036 3.063 -3.779 1.00 0.00 O ATOM 320 CB CYS A 24 0.091 0.453 -2.773 1.00 0.00 C ATOM 321 SG CYS A 24 1.290 0.336 -1.402 1.00 0.00 S ATOM 0 H CYS A 24 -1.253 1.376 -4.788 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.301 1.802 -1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.595 -0.392 -2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.628 0.360 -3.717 1.00 0.00 H new ATOM 326 N ILE A 25 0.009 3.901 -1.961 1.00 0.00 N ATOM 327 CA ILE A 25 0.715 5.174 -1.991 1.00 0.00 C ATOM 328 C ILE A 25 1.212 5.529 -0.588 1.00 0.00 C ATOM 329 O ILE A 25 0.427 5.518 0.356 1.00 0.00 O ATOM 330 CB ILE A 25 -0.213 6.305 -2.493 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.940 5.889 -3.774 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.578 7.578 -2.737 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.904 6.933 -4.290 1.00 0.00 C ATOM 0 H ILE A 25 -0.633 3.800 -1.175 1.00 0.00 H new ATOM 0 HA ILE A 25 1.560 5.075 -2.672 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.956 6.494 -1.719 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.202 5.674 -4.547 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.485 4.964 -3.588 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.093 8.361 -3.090 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.051 7.896 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.345 7.391 -3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.382 6.569 -5.199 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.664 7.131 -3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.361 7.853 -4.509 1.00 0.00 H new ATOM 345 N ARG A 26 2.508 5.830 -0.457 1.00 0.00 N ATOM 346 CA ARG A 26 3.121 6.158 0.845 1.00 0.00 C ATOM 347 C ARG A 26 3.033 4.975 1.799 1.00 0.00 C ATOM 348 O ARG A 26 2.886 5.158 3.009 1.00 0.00 O ATOM 349 CB ARG A 26 2.449 7.369 1.506 1.00 0.00 C ATOM 350 CG ARG A 26 2.470 8.636 0.681 1.00 0.00 C ATOM 351 CD ARG A 26 1.786 9.777 1.418 1.00 0.00 C ATOM 352 NE ARG A 26 0.501 9.374 2.005 1.00 0.00 N ATOM 353 CZ ARG A 26 -0.619 10.091 1.926 1.00 0.00 C ATOM 354 NH1 ARG A 26 -0.652 11.213 1.221 1.00 0.00 N ATOM 355 NH2 ARG A 26 -1.716 9.672 2.541 1.00 0.00 N ATOM 0 H ARG A 26 3.161 5.855 -1.240 1.00 0.00 H new ATOM 0 HA ARG A 26 4.165 6.399 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.413 7.115 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.941 7.565 2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.500 8.910 0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.970 8.462 -0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.444 10.143 2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.624 10.606 0.729 1.00 0.00 H new ATOM 0 HE ARG A 26 0.464 8.486 2.506 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.185 11.534 0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.514 11.756 1.166 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.702 8.802 3.073 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.575 10.219 2.482 1.00 0.00 H new ATOM 369 N ASN A 27 3.115 3.768 1.247 1.00 0.00 N ATOM 370 CA ASN A 27 2.935 2.535 2.022 1.00 0.00 C ATOM 371 C ASN A 27 1.533 2.470 2.619 1.00 0.00 C ATOM 372 O ASN A 27 1.279 1.742 3.582 1.00 0.00 O ATOM 373 CB ASN A 27 3.989 2.406 3.133 1.00 0.00 C ATOM 374 CG ASN A 27 5.408 2.288 2.601 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.345 2.828 3.188 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.585 1.549 1.514 1.00 0.00 N ATOM 0 H ASN A 27 3.307 3.613 0.257 1.00 0.00 H new ATOM 0 HA ASN A 27 3.065 1.699 1.335 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.925 3.274 3.789 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.762 1.530 3.741 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.523 1.413 1.137 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.783 1.117 1.055 1.00 0.00 H new ATOM 383 N GLU A 28 0.626 3.234 2.033 1.00 0.00 N ATOM 384 CA GLU A 28 -0.763 3.252 2.450 1.00 0.00 C ATOM 385 C GLU A 28 -1.638 2.747 1.325 1.00 0.00 C ATOM 386 O GLU A 28 -1.269 2.821 0.156 1.00 0.00 O ATOM 387 CB GLU A 28 -1.207 4.674 2.824 1.00 0.00 C ATOM 388 CG GLU A 28 -0.707 5.165 4.167 1.00 0.00 C ATOM 389 CD GLU A 28 -0.966 6.644 4.365 1.00 0.00 C ATOM 390 OE1 GLU A 28 -0.104 7.464 3.974 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.033 6.999 4.907 1.00 0.00 O ATOM 0 H GLU A 28 0.834 3.859 1.254 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.863 2.609 3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.863 5.361 2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.296 4.711 2.822 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.195 4.602 4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.362 4.971 4.248 1.00 0.00 H new ATOM 398 N CYS A 29 -2.800 2.255 1.679 1.00 0.00 N ATOM 399 CA CYS A 29 -3.771 1.838 0.695 1.00 0.00 C ATOM 400 C CYS A 29 -4.847 2.902 0.584 1.00 0.00 C ATOM 401 O CYS A 29 -5.505 3.236 1.567 1.00 0.00 O ATOM 402 CB CYS A 29 -4.372 0.494 1.100 1.00 0.00 C ATOM 403 SG CYS A 29 -5.718 -0.091 0.028 1.00 0.00 S ATOM 0 H CYS A 29 -3.098 2.133 2.647 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.292 1.716 -0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.580 -0.255 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.747 0.572 2.121 1.00 0.00 H new ATOM 408 N ARG A 30 -4.988 3.461 -0.607 1.00 0.00 N ATOM 409 CA ARG A 30 -5.918 4.553 -0.834 1.00 0.00 C ATOM 410 C ARG A 30 -6.736 4.266 -2.078 1.00 0.00 C ATOM 411 O ARG A 30 -6.269 3.584 -2.986 1.00 0.00 O ATOM 412 CB ARG A 30 -5.166 5.880 -1.011 1.00 0.00 C ATOM 413 CG ARG A 30 -3.903 5.998 -0.168 1.00 0.00 C ATOM 414 CD ARG A 30 -3.480 7.449 0.000 1.00 0.00 C ATOM 415 NE ARG A 30 -4.327 8.141 0.969 1.00 0.00 N ATOM 416 CZ ARG A 30 -4.737 9.401 0.851 1.00 0.00 C ATOM 417 NH1 ARG A 30 -4.436 10.108 -0.230 1.00 0.00 N ATOM 418 NH2 ARG A 30 -5.464 9.950 1.815 1.00 0.00 N ATOM 0 H ARG A 30 -4.467 3.174 -1.435 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.574 4.639 0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.901 5.997 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.836 6.701 -0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.075 5.552 0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.097 5.435 -0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.441 7.491 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.533 7.959 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.625 7.621 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.886 9.686 -0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.754 11.074 -0.313 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.707 9.406 2.643 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.780 10.916 1.728 1.00 0.00 H new