USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 ASN : amide:sc= 0 X(o=-0.18,f=-0.18) USER MOD Set 1.2: A 31 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0605 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 0:sc= 1.07 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -3.67! USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.065 -21.492 5.031 1.00 0.00 N ATOM 2 CA GLY A 1 1.031 -20.491 5.562 1.00 0.00 C ATOM 3 C GLY A 1 0.776 -19.097 5.024 1.00 0.00 C ATOM 4 O GLY A 1 1.295 -18.725 3.972 1.00 0.00 O ATOM 0 H1 GLY A 1 0.282 -22.428 5.429 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.902 -21.217 5.299 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.140 -21.530 3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.970 -20.474 6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.045 -20.797 5.304 1.00 0.00 H new ATOM 10 N SER A 2 -0.024 -18.322 5.749 1.00 0.00 N ATOM 11 CA SER A 2 -0.347 -16.960 5.340 1.00 0.00 C ATOM 12 C SER A 2 -1.054 -16.952 3.988 1.00 0.00 C ATOM 13 O SER A 2 -0.921 -17.889 3.201 1.00 0.00 O ATOM 14 CB SER A 2 0.922 -16.110 5.270 1.00 0.00 C ATOM 15 OG SER A 2 0.662 -14.850 4.673 1.00 0.00 O ATOM 0 H SER A 2 -0.461 -18.614 6.623 1.00 0.00 H new ATOM 0 HA SER A 2 -1.019 -16.534 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.321 -15.965 6.274 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.685 -16.637 4.697 1.00 0.00 H new ATOM 0 HG SER A 2 1.489 -14.326 4.642 1.00 0.00 H new ATOM 21 N GLN A 3 -1.807 -15.889 3.727 1.00 0.00 N ATOM 22 CA GLN A 3 -2.535 -15.754 2.474 1.00 0.00 C ATOM 23 C GLN A 3 -1.917 -14.661 1.606 1.00 0.00 C ATOM 24 O GLN A 3 -1.466 -13.634 2.115 1.00 0.00 O ATOM 25 CB GLN A 3 -4.007 -15.440 2.756 1.00 0.00 C ATOM 26 CG GLN A 3 -4.812 -15.128 1.507 1.00 0.00 C ATOM 27 CD GLN A 3 -6.053 -15.990 1.380 1.00 0.00 C ATOM 28 OE1 GLN A 3 -7.054 -15.765 2.062 1.00 0.00 O ATOM 29 NE2 GLN A 3 -5.995 -16.986 0.504 1.00 0.00 N ATOM 0 H GLN A 3 -1.928 -15.107 4.370 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.471 -16.697 1.931 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.460 -16.290 3.267 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -4.065 -14.591 3.437 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.104 -14.078 1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.183 -15.272 0.629 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.146 -17.137 -0.041 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.799 -17.600 0.376 1.00 0.00 H new ATOM 38 N ILE A 4 -1.904 -14.884 0.296 1.00 0.00 N ATOM 39 CA ILE A 4 -1.349 -13.924 -0.636 1.00 0.00 C ATOM 40 C ILE A 4 -1.986 -14.077 -2.013 1.00 0.00 C ATOM 41 O ILE A 4 -2.352 -15.180 -2.419 1.00 0.00 O ATOM 42 CB ILE A 4 0.178 -14.070 -0.773 1.00 0.00 C ATOM 43 CG1 ILE A 4 0.627 -15.536 -0.706 1.00 0.00 C ATOM 44 CG2 ILE A 4 0.888 -13.247 0.292 1.00 0.00 C ATOM 45 CD1 ILE A 4 0.255 -16.341 -1.934 1.00 0.00 C ATOM 0 H ILE A 4 -2.275 -15.728 -0.141 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.569 -12.935 -0.234 1.00 0.00 H new ATOM 0 HB ILE A 4 0.453 -13.692 -1.758 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.708 -15.570 -0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.183 -16.003 0.173 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.966 -13.361 0.181 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.621 -12.196 0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.586 -13.593 1.281 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.604 -17.367 -1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.828 -16.338 -2.057 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.721 -15.898 -2.814 1.00 0.00 H new ATOM 57 N THR A 5 -2.118 -12.964 -2.727 1.00 0.00 N ATOM 58 CA THR A 5 -2.716 -12.981 -4.059 1.00 0.00 C ATOM 59 C THR A 5 -1.790 -12.350 -5.092 1.00 0.00 C ATOM 60 O THR A 5 -1.828 -12.696 -6.273 1.00 0.00 O ATOM 61 CB THR A 5 -4.060 -12.253 -4.046 1.00 0.00 C ATOM 62 OG1 THR A 5 -4.957 -12.875 -3.144 1.00 0.00 O ATOM 63 CG2 THR A 5 -4.731 -12.207 -5.401 1.00 0.00 C ATOM 0 H THR A 5 -1.821 -12.042 -2.408 1.00 0.00 H new ATOM 0 HA THR A 5 -2.875 -14.022 -4.339 1.00 0.00 H new ATOM 0 HB THR A 5 -3.832 -11.233 -3.738 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.811 -12.394 -3.148 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.680 -11.676 -5.319 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.085 -11.689 -6.110 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.913 -13.223 -5.752 1.00 0.00 H new ATOM 71 N GLY A 6 -0.967 -11.425 -4.637 1.00 0.00 N ATOM 72 CA GLY A 6 -0.039 -10.750 -5.520 1.00 0.00 C ATOM 73 C GLY A 6 1.091 -10.080 -4.767 1.00 0.00 C ATOM 74 O GLY A 6 2.182 -10.635 -4.648 1.00 0.00 O ATOM 0 H GLY A 6 -0.923 -11.125 -3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.375 -11.470 -6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.576 -10.003 -6.104 1.00 0.00 H new ATOM 78 N THR A 7 0.829 -8.880 -4.259 1.00 0.00 N ATOM 79 CA THR A 7 1.825 -8.134 -3.519 1.00 0.00 C ATOM 80 C THR A 7 1.167 -7.040 -2.686 1.00 0.00 C ATOM 81 O THR A 7 1.155 -7.100 -1.455 1.00 0.00 O ATOM 82 CB THR A 7 2.841 -7.530 -4.492 1.00 0.00 C ATOM 83 OG1 THR A 7 3.683 -8.536 -5.026 1.00 0.00 O ATOM 84 CG2 THR A 7 3.726 -6.478 -3.868 1.00 0.00 C ATOM 0 H THR A 7 -0.070 -8.407 -4.350 1.00 0.00 H new ATOM 0 HA THR A 7 2.342 -8.811 -2.839 1.00 0.00 H new ATOM 0 HB THR A 7 2.242 -7.057 -5.270 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.430 -9.406 -4.653 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.420 -6.096 -4.617 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.110 -5.661 -3.493 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.288 -6.917 -3.044 1.00 0.00 H new ATOM 92 N CYS A 8 0.642 -6.029 -3.367 1.00 0.00 N ATOM 93 CA CYS A 8 0.007 -4.906 -2.690 1.00 0.00 C ATOM 94 C CYS A 8 -1.357 -5.286 -2.159 1.00 0.00 C ATOM 95 O CYS A 8 -2.226 -5.716 -2.916 1.00 0.00 O ATOM 96 CB CYS A 8 -0.175 -3.731 -3.631 1.00 0.00 C ATOM 97 SG CYS A 8 1.319 -3.282 -4.574 1.00 0.00 S ATOM 0 H CYS A 8 0.643 -5.964 -4.385 1.00 0.00 H new ATOM 0 HA CYS A 8 0.665 -4.629 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.976 -3.964 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.499 -2.865 -3.053 1.00 0.00 H new ATOM 102 N PRO A 9 -1.590 -5.098 -0.855 1.00 0.00 N ATOM 103 CA PRO A 9 -2.881 -5.391 -0.267 1.00 0.00 C ATOM 104 C PRO A 9 -3.956 -4.573 -0.960 1.00 0.00 C ATOM 105 O PRO A 9 -3.739 -3.414 -1.303 1.00 0.00 O ATOM 106 CB PRO A 9 -2.727 -4.968 1.196 1.00 0.00 C ATOM 107 CG PRO A 9 -1.264 -4.939 1.436 1.00 0.00 C ATOM 108 CD PRO A 9 -0.643 -4.555 0.129 1.00 0.00 C ATOM 0 HA PRO A 9 -3.173 -6.437 -0.363 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.175 -3.990 1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.223 -5.672 1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.010 -4.221 2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.903 -5.912 1.769 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.537 -3.474 0.034 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.352 -4.985 0.012 1.00 0.00 H new ATOM 116 N SER A 10 -5.098 -5.183 -1.180 1.00 0.00 N ATOM 117 CA SER A 10 -6.215 -4.522 -1.852 1.00 0.00 C ATOM 118 C SER A 10 -6.463 -3.128 -1.283 1.00 0.00 C ATOM 119 O SER A 10 -6.878 -2.206 -1.993 1.00 0.00 O ATOM 120 CB SER A 10 -7.485 -5.368 -1.732 1.00 0.00 C ATOM 121 OG SER A 10 -7.971 -5.372 -0.401 1.00 0.00 O ATOM 0 H SER A 10 -5.288 -6.146 -0.903 1.00 0.00 H new ATOM 0 HA SER A 10 -5.952 -4.416 -2.904 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.251 -4.976 -2.401 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.277 -6.390 -2.049 1.00 0.00 H new ATOM 0 HG SER A 10 -8.783 -5.918 -0.351 1.00 0.00 H new ATOM 127 N VAL A 11 -6.199 -2.987 0.002 1.00 0.00 N ATOM 128 CA VAL A 11 -6.385 -1.714 0.679 1.00 0.00 C ATOM 129 C VAL A 11 -5.550 -0.634 0.016 1.00 0.00 C ATOM 130 O VAL A 11 -5.906 0.543 0.048 1.00 0.00 O ATOM 131 CB VAL A 11 -6.034 -1.778 2.183 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.138 -2.482 2.958 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.692 -2.461 2.425 1.00 0.00 C ATOM 0 H VAL A 11 -5.855 -3.738 0.600 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.445 -1.473 0.597 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.948 -0.753 2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.874 -2.518 4.015 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.073 -1.936 2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.258 -3.497 2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.484 -2.485 3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.728 -3.480 2.039 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.904 -1.907 1.914 1.00 0.00 H new ATOM 143 N CYS A 12 -4.450 -1.039 -0.606 1.00 0.00 N ATOM 144 CA CYS A 12 -3.596 -0.098 -1.292 1.00 0.00 C ATOM 145 C CYS A 12 -4.271 0.392 -2.561 1.00 0.00 C ATOM 146 O CYS A 12 -3.980 1.487 -3.047 1.00 0.00 O ATOM 147 CB CYS A 12 -2.252 -0.742 -1.614 1.00 0.00 C ATOM 148 SG CYS A 12 -1.124 -0.826 -0.191 1.00 0.00 S ATOM 0 H CYS A 12 -4.136 -2.009 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.420 0.758 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.423 -1.750 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.772 -0.179 -2.415 1.00 0.00 H new ATOM 153 N SER A 13 -5.209 -0.399 -3.073 1.00 0.00 N ATOM 154 CA SER A 13 -5.950 -0.001 -4.252 1.00 0.00 C ATOM 155 C SER A 13 -6.852 1.148 -3.851 1.00 0.00 C ATOM 156 O SER A 13 -7.069 2.090 -4.612 1.00 0.00 O ATOM 157 CB SER A 13 -6.777 -1.167 -4.799 1.00 0.00 C ATOM 158 OG SER A 13 -6.918 -1.077 -6.206 1.00 0.00 O ATOM 0 H SER A 13 -5.468 -1.309 -2.691 1.00 0.00 H new ATOM 0 HA SER A 13 -5.265 0.304 -5.043 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.298 -2.111 -4.538 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.762 -1.170 -4.331 1.00 0.00 H new ATOM 0 HG SER A 13 -7.449 -1.834 -6.531 1.00 0.00 H new ATOM 164 N GLY A 14 -7.344 1.072 -2.615 1.00 0.00 N ATOM 165 CA GLY A 14 -8.181 2.123 -2.092 1.00 0.00 C ATOM 166 C GLY A 14 -7.411 3.096 -1.215 1.00 0.00 C ATOM 167 O GLY A 14 -6.996 4.158 -1.680 1.00 0.00 O ATOM 0 H GLY A 14 -7.174 0.299 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.636 2.667 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.994 1.683 -1.514 1.00 0.00 H new ATOM 171 N ASP A 15 -7.219 2.745 0.060 1.00 0.00 N ATOM 172 CA ASP A 15 -6.501 3.601 0.984 1.00 0.00 C ATOM 173 C ASP A 15 -4.999 3.476 0.847 1.00 0.00 C ATOM 174 O ASP A 15 -4.404 2.460 1.206 1.00 0.00 O ATOM 175 CB ASP A 15 -6.895 3.326 2.411 1.00 0.00 C ATOM 176 CG ASP A 15 -8.389 3.143 2.591 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.099 4.162 2.739 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.851 1.984 2.583 1.00 0.00 O ATOM 0 H ASP A 15 -7.554 1.872 0.467 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.782 4.621 0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.381 2.429 2.757 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.558 4.150 3.040 1.00 0.00 H new ATOM 183 N CYS A 16 -4.401 4.527 0.354 1.00 0.00 N ATOM 184 CA CYS A 16 -2.955 4.590 0.182 1.00 0.00 C ATOM 185 C CYS A 16 -2.247 4.978 1.474 1.00 0.00 C ATOM 186 O CYS A 16 -1.404 5.875 1.479 1.00 0.00 O ATOM 187 CB CYS A 16 -2.617 5.568 -0.939 1.00 0.00 C ATOM 188 SG CYS A 16 -0.868 5.579 -1.468 1.00 0.00 S ATOM 0 H CYS A 16 -4.893 5.370 0.057 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.598 3.596 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.239 5.333 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.887 6.573 -0.615 1.00 0.00 H new ATOM 193 N TYR A 17 -2.588 4.314 2.571 1.00 0.00 N ATOM 194 CA TYR A 17 -1.958 4.636 3.846 1.00 0.00 C ATOM 195 C TYR A 17 -0.491 4.203 3.876 1.00 0.00 C ATOM 196 O TYR A 17 -0.066 3.332 3.117 1.00 0.00 O ATOM 197 CB TYR A 17 -2.685 4.052 5.076 1.00 0.00 C ATOM 198 CG TYR A 17 -3.656 2.910 4.866 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.289 1.761 4.180 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.934 2.952 5.429 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.148 0.707 4.054 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.807 1.894 5.295 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.409 0.772 4.610 1.00 0.00 C ATOM 204 OH TYR A 17 -6.269 -0.291 4.491 1.00 0.00 O ATOM 0 H TYR A 17 -3.281 3.566 2.606 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.027 5.721 3.917 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.925 3.716 5.781 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.229 4.865 5.557 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.306 1.699 3.738 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.243 3.829 5.979 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.840 -0.179 3.518 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.796 1.947 5.725 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.114 -0.080 4.940 1.00 0.00 H new ATOM 214 N PRO A 18 0.300 4.840 4.763 1.00 0.00 N ATOM 215 CA PRO A 18 1.735 4.572 4.925 1.00 0.00 C ATOM 216 C PRO A 18 2.113 3.091 4.890 1.00 0.00 C ATOM 217 O PRO A 18 3.283 2.760 4.694 1.00 0.00 O ATOM 218 CB PRO A 18 2.035 5.144 6.308 1.00 0.00 C ATOM 219 CG PRO A 18 1.066 6.261 6.481 1.00 0.00 C ATOM 220 CD PRO A 18 -0.157 5.905 5.675 1.00 0.00 C ATOM 0 HA PRO A 18 2.302 5.010 4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.909 4.388 7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.063 5.500 6.374 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.811 6.392 7.533 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.495 7.202 6.137 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.968 5.558 6.316 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.533 6.766 5.123 1.00 0.00 H new ATOM 228 N GLU A 19 1.149 2.199 5.092 1.00 0.00 N ATOM 229 CA GLU A 19 1.457 0.763 5.087 1.00 0.00 C ATOM 230 C GLU A 19 1.808 0.292 3.680 1.00 0.00 C ATOM 231 O GLU A 19 2.510 -0.703 3.501 1.00 0.00 O ATOM 232 CB GLU A 19 0.293 -0.085 5.639 1.00 0.00 C ATOM 233 CG GLU A 19 0.634 -0.801 6.936 1.00 0.00 C ATOM 234 CD GLU A 19 -0.393 -0.562 8.026 1.00 0.00 C ATOM 235 OE1 GLU A 19 -0.253 0.436 8.765 1.00 0.00 O ATOM 236 OE2 GLU A 19 -1.338 -1.371 8.141 1.00 0.00 O ATOM 0 H GLU A 19 0.170 2.431 5.258 1.00 0.00 H new ATOM 0 HA GLU A 19 2.316 0.624 5.744 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.571 0.559 5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.003 -0.822 4.890 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.712 -1.871 6.745 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.611 -0.467 7.284 1.00 0.00 H new ATOM 243 N CYS A 20 1.304 1.008 2.686 1.00 0.00 N ATOM 244 CA CYS A 20 1.545 0.666 1.298 1.00 0.00 C ATOM 245 C CYS A 20 3.006 0.868 0.914 1.00 0.00 C ATOM 246 O CYS A 20 3.551 1.961 1.065 1.00 0.00 O ATOM 247 CB CYS A 20 0.657 1.528 0.410 1.00 0.00 C ATOM 248 SG CYS A 20 -1.101 1.082 0.491 1.00 0.00 S ATOM 0 H CYS A 20 0.722 1.835 2.820 1.00 0.00 H new ATOM 0 HA CYS A 20 1.309 -0.389 1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.772 2.573 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.998 1.444 -0.622 1.00 0.00 H new ATOM 253 N PRO A 21 3.660 -0.184 0.392 1.00 0.00 N ATOM 254 CA PRO A 21 5.051 -0.103 -0.030 1.00 0.00 C ATOM 255 C PRO A 21 5.207 0.730 -1.299 1.00 0.00 C ATOM 256 O PRO A 21 4.222 1.160 -1.900 1.00 0.00 O ATOM 257 CB PRO A 21 5.454 -1.558 -0.272 1.00 0.00 C ATOM 258 CG PRO A 21 4.183 -2.287 -0.529 1.00 0.00 C ATOM 259 CD PRO A 21 3.084 -1.523 0.168 1.00 0.00 C ATOM 0 HA PRO A 21 5.678 0.388 0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.132 -1.641 -1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.974 -1.970 0.593 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.987 -2.354 -1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.241 -3.308 -0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.184 -1.472 -0.445 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.803 -1.998 1.108 1.00 0.00 H new ATOM 267 N PRO A 22 6.455 0.973 -1.711 1.00 0.00 N ATOM 268 CA PRO A 22 6.774 1.762 -2.902 1.00 0.00 C ATOM 269 C PRO A 22 6.148 1.218 -4.184 1.00 0.00 C ATOM 270 O PRO A 22 6.372 0.071 -4.573 1.00 0.00 O ATOM 271 CB PRO A 22 8.309 1.689 -2.983 1.00 0.00 C ATOM 272 CG PRO A 22 8.743 1.361 -1.602 1.00 0.00 C ATOM 273 CD PRO A 22 7.660 0.494 -1.038 1.00 0.00 C ATOM 0 HA PRO A 22 6.377 2.774 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.633 0.927 -3.692 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.734 2.636 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.701 0.841 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.873 2.265 -1.006 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.842 -0.561 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.584 0.599 0.044 1.00 0.00 H new ATOM 281 N GLY A 23 5.409 2.090 -4.854 1.00 0.00 N ATOM 282 CA GLY A 23 4.786 1.767 -6.124 1.00 0.00 C ATOM 283 C GLY A 23 3.480 1.011 -6.034 1.00 0.00 C ATOM 284 O GLY A 23 2.948 0.587 -7.062 1.00 0.00 O ATOM 0 H GLY A 23 5.226 3.040 -4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.612 2.694 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.488 1.177 -6.713 1.00 0.00 H new ATOM 288 N CYS A 24 2.927 0.860 -4.838 1.00 0.00 N ATOM 289 CA CYS A 24 1.656 0.177 -4.708 1.00 0.00 C ATOM 290 C CYS A 24 0.510 1.145 -4.918 1.00 0.00 C ATOM 291 O CYS A 24 -0.544 0.777 -5.437 1.00 0.00 O ATOM 292 CB CYS A 24 1.524 -0.524 -3.358 1.00 0.00 C ATOM 293 SG CYS A 24 2.378 -2.126 -3.288 1.00 0.00 S ATOM 0 H CYS A 24 3.331 1.195 -3.963 1.00 0.00 H new ATOM 0 HA CYS A 24 1.616 -0.591 -5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.923 0.126 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.467 -0.674 -3.137 1.00 0.00 H new ATOM 298 N CYS A 25 0.702 2.373 -4.458 1.00 0.00 N ATOM 299 CA CYS A 25 -0.309 3.364 -4.534 1.00 0.00 C ATOM 300 C CYS A 25 0.273 4.776 -4.561 1.00 0.00 C ATOM 301 O CYS A 25 1.352 5.028 -4.024 1.00 0.00 O ATOM 302 CB CYS A 25 -1.165 3.167 -3.324 1.00 0.00 C ATOM 303 SG CYS A 25 -0.388 3.623 -1.735 1.00 0.00 S ATOM 0 H CYS A 25 1.570 2.689 -4.026 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.879 3.262 -5.457 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.077 3.752 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.463 2.120 -3.277 1.00 0.00 H new ATOM 308 N GLY A 26 -0.452 5.685 -5.195 1.00 0.00 N ATOM 309 CA GLY A 26 -0.018 7.053 -5.299 1.00 0.00 C ATOM 310 C GLY A 26 -0.911 7.858 -6.218 1.00 0.00 C ATOM 311 O GLY A 26 -0.730 7.849 -7.436 1.00 0.00 O ATOM 0 H GLY A 26 -1.347 5.490 -5.644 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.011 7.508 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.006 7.082 -5.670 1.00 0.00 H new ATOM 315 N GLN A 27 -1.883 8.549 -5.637 1.00 0.00 N ATOM 316 CA GLN A 27 -2.815 9.354 -6.413 1.00 0.00 C ATOM 317 C GLN A 27 -2.908 10.770 -5.852 1.00 0.00 C ATOM 318 O GLN A 27 -3.976 11.214 -5.429 1.00 0.00 O ATOM 319 CB GLN A 27 -4.200 8.704 -6.427 1.00 0.00 C ATOM 320 CG GLN A 27 -4.354 7.620 -7.481 1.00 0.00 C ATOM 321 CD GLN A 27 -5.602 6.783 -7.278 1.00 0.00 C ATOM 322 OE1 GLN A 27 -6.716 7.233 -7.545 1.00 0.00 O ATOM 323 NE2 GLN A 27 -5.421 5.556 -6.802 1.00 0.00 N ATOM 0 H GLN A 27 -2.046 8.568 -4.630 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.441 9.411 -7.435 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.401 8.275 -5.445 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.952 9.474 -6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.386 8.080 -8.468 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.478 6.971 -7.460 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.479 5.223 -6.594 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.224 4.947 -6.644 1.00 0.00 H new ATOM 332 N VAL A 28 -1.782 11.472 -5.853 1.00 0.00 N ATOM 333 CA VAL A 28 -1.730 12.833 -5.349 1.00 0.00 C ATOM 334 C VAL A 28 -0.913 13.726 -6.277 1.00 0.00 C ATOM 335 O VAL A 28 0.284 13.510 -6.467 1.00 0.00 O ATOM 336 CB VAL A 28 -1.126 12.898 -3.932 1.00 0.00 C ATOM 337 CG1 VAL A 28 -2.225 12.939 -2.882 1.00 0.00 C ATOM 338 CG2 VAL A 28 -0.180 11.730 -3.676 1.00 0.00 C ATOM 0 H VAL A 28 -0.891 11.117 -6.199 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.759 13.190 -5.307 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.545 13.817 -3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.778 12.985 -1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.847 13.820 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.839 12.042 -2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.228 11.806 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.725 10.791 -3.776 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.634 11.756 -4.400 1.00 0.00 H new ATOM 348 N ASN A 29 -1.568 14.730 -6.849 1.00 0.00 N ATOM 349 CA ASN A 29 -0.905 15.660 -7.757 1.00 0.00 C ATOM 350 C ASN A 29 -0.215 14.917 -8.899 1.00 0.00 C ATOM 351 O ASN A 29 0.970 14.594 -8.816 1.00 0.00 O ATOM 352 CB ASN A 29 0.116 16.506 -6.994 1.00 0.00 C ATOM 353 CG ASN A 29 0.779 17.546 -7.876 1.00 0.00 C ATOM 354 OD1 ASN A 29 1.995 17.534 -8.065 1.00 0.00 O ATOM 355 ND2 ASN A 29 -0.021 18.456 -8.420 1.00 0.00 N ATOM 0 H ASN A 29 -2.559 14.921 -6.700 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.666 16.313 -8.184 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.379 17.003 -6.160 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.879 15.854 -6.569 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.368 19.182 -9.021 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.024 18.428 -8.236 1.00 0.00 H new ATOM 362 N LEU A 30 -0.964 14.653 -9.965 1.00 0.00 N ATOM 363 CA LEU A 30 -0.422 13.952 -11.124 1.00 0.00 C ATOM 364 C LEU A 30 -0.243 14.912 -12.298 1.00 0.00 C ATOM 365 O LEU A 30 -0.680 14.638 -13.416 1.00 0.00 O ATOM 366 CB LEU A 30 -1.340 12.787 -11.518 1.00 0.00 C ATOM 367 CG LEU A 30 -0.775 11.394 -11.228 1.00 0.00 C ATOM 368 CD1 LEU A 30 -1.735 10.318 -11.711 1.00 0.00 C ATOM 369 CD2 LEU A 30 0.592 11.225 -11.879 1.00 0.00 C ATOM 0 H LEU A 30 -1.946 14.913 -10.050 1.00 0.00 H new ATOM 0 HA LEU A 30 0.556 13.550 -10.859 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.288 12.896 -10.990 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.558 12.860 -12.583 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.656 11.288 -10.150 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.317 9.334 -11.497 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.691 10.426 -11.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.887 10.421 -12.785 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.978 10.229 -11.662 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.499 11.351 -12.958 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.278 11.974 -11.484 1.00 0.00 H new ATOM 381 N ASN A 31 0.405 16.042 -12.034 1.00 0.00 N ATOM 382 CA ASN A 31 0.644 17.046 -13.064 1.00 0.00 C ATOM 383 C ASN A 31 1.919 17.831 -12.771 1.00 0.00 C ATOM 384 O ASN A 31 2.655 18.142 -13.732 1.00 0.00 O ATOM 385 CB ASN A 31 -0.547 18.000 -13.159 1.00 0.00 C ATOM 386 CG ASN A 31 -0.952 18.555 -11.808 1.00 0.00 C ATOM 387 OD1 ASN A 31 -1.406 17.819 -10.931 1.00 0.00 O ATOM 388 ND2 ASN A 31 -0.789 19.861 -11.631 1.00 0.00 N ATOM 389 OXT ASN A 31 2.170 18.130 -11.585 1.00 0.00 O ATOM 0 H ASN A 31 0.774 16.285 -11.115 1.00 0.00 H new ATOM 0 HA ASN A 31 0.766 16.533 -14.018 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.297 18.824 -13.827 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.394 17.476 -13.602 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.043 20.291 -10.742 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.409 20.434 -12.384 1.00 0.00 H new TER 396 ASN A 31