USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 37 LYS NZ :NH3+ 152:sc= -0.417 (180deg=-2.18!) USER MOD Set 1.2: A 38 ASN :FLIP amide:sc= -1.71 F(o=-8.4!,f=-2.1) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.876 USER MOD Single : A 9 THR OG1 : rot -17:sc= 0.113! USER MOD Single : A 10 ASN : amide:sc= -0.0563 X(o=-0.056,f=-0.056) USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -2.94! (180deg=-8.07!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.392 USER MOD Single : A 31 SER OG : rot -16:sc= 0.545 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.081 K(o=-0.081,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.160 -5.018 -1.979 1.00 0.00 N ATOM 54 CA CYS A 5 9.967 -5.582 -2.700 1.00 0.00 C ATOM 55 C CYS A 5 10.469 -6.657 -3.677 1.00 0.00 C ATOM 56 O CYS A 5 11.582 -6.586 -4.160 1.00 0.00 O ATOM 57 CB CYS A 5 9.327 -4.393 -3.433 1.00 0.00 C ATOM 58 SG CYS A 5 7.592 -4.763 -3.811 1.00 0.00 S ATOM 0 HA CYS A 5 9.235 -6.050 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.391 -3.497 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 5 9.873 -4.185 -4.353 1.00 0.00 H new ATOM 63 N TYR A 6 9.678 -7.661 -3.953 1.00 0.00 N ATOM 64 CA TYR A 6 10.147 -8.746 -4.877 1.00 0.00 C ATOM 65 C TYR A 6 9.021 -9.176 -5.821 1.00 0.00 C ATOM 66 O TYR A 6 7.885 -8.767 -5.671 1.00 0.00 O ATOM 67 CB TYR A 6 10.609 -9.894 -3.957 1.00 0.00 C ATOM 68 CG TYR A 6 9.455 -10.549 -3.240 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.665 -11.490 -3.904 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.205 -10.246 -1.902 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.619 -12.129 -3.229 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.155 -10.881 -1.222 1.00 0.00 C ATOM 73 CZ TYR A 6 7.364 -11.825 -1.887 1.00 0.00 C ATOM 74 OH TYR A 6 6.333 -12.454 -1.221 1.00 0.00 O ATOM 0 H TYR A 6 8.735 -7.780 -3.584 1.00 0.00 H new ATOM 0 HA TYR A 6 10.960 -8.418 -5.524 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.138 -10.641 -4.549 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.318 -9.508 -3.224 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.862 -11.725 -4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.820 -9.522 -1.389 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.009 -12.857 -3.743 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.957 -10.642 -0.187 1.00 0.00 H new ATOM 0 HH TYR A 6 6.294 -12.129 -0.297 1.00 0.00 H new ATOM 84 N GLU A 7 9.326 -9.983 -6.809 1.00 0.00 N ATOM 85 CA GLU A 7 8.264 -10.402 -7.766 1.00 0.00 C ATOM 86 C GLU A 7 8.132 -11.923 -7.799 1.00 0.00 C ATOM 87 O GLU A 7 9.073 -12.654 -7.558 1.00 0.00 O ATOM 88 CB GLU A 7 8.744 -9.870 -9.124 1.00 0.00 C ATOM 89 CG GLU A 7 9.819 -10.760 -9.730 1.00 0.00 C ATOM 90 CD GLU A 7 10.543 -10.002 -10.843 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.944 -9.814 -11.890 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.682 -9.621 -10.631 1.00 0.00 O ATOM 0 H GLU A 7 10.255 -10.364 -6.990 1.00 0.00 H new ATOM 0 HA GLU A 7 7.282 -10.017 -7.490 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.898 -9.804 -9.808 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.135 -8.860 -9.001 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.529 -11.064 -8.961 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.370 -11.670 -10.128 1.00 0.00 H new ATOM 99 N GLY A 8 6.957 -12.393 -8.113 1.00 0.00 N ATOM 100 CA GLY A 8 6.724 -13.858 -8.187 1.00 0.00 C ATOM 101 C GLY A 8 5.244 -14.194 -7.961 1.00 0.00 C ATOM 102 O GLY A 8 4.381 -13.749 -8.690 1.00 0.00 O ATOM 0 H GLY A 8 6.142 -11.817 -8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.040 -14.231 -9.161 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.334 -14.365 -7.439 1.00 0.00 H new ATOM 106 N THR A 9 4.952 -15.013 -6.981 1.00 0.00 N ATOM 107 CA THR A 9 3.546 -15.421 -6.730 1.00 0.00 C ATOM 108 C THR A 9 3.360 -15.852 -5.256 1.00 0.00 C ATOM 109 O THR A 9 2.529 -16.686 -4.954 1.00 0.00 O ATOM 110 CB THR A 9 3.399 -16.643 -7.623 1.00 0.00 C ATOM 111 OG1 THR A 9 3.691 -16.284 -8.967 1.00 0.00 O ATOM 112 CG2 THR A 9 1.980 -17.222 -7.540 1.00 0.00 C ATOM 0 H THR A 9 5.637 -15.417 -6.342 1.00 0.00 H new ATOM 0 HA THR A 9 2.827 -14.625 -6.924 1.00 0.00 H new ATOM 0 HB THR A 9 4.098 -17.406 -7.281 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.651 -15.309 -9.061 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.905 -18.095 -8.189 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.766 -17.515 -6.512 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.260 -16.469 -7.860 1.00 0.00 H new ATOM 120 N ASN A 10 4.160 -15.345 -4.341 1.00 0.00 N ATOM 121 CA ASN A 10 4.048 -15.807 -2.908 1.00 0.00 C ATOM 122 C ASN A 10 2.813 -15.270 -2.188 1.00 0.00 C ATOM 123 O ASN A 10 2.477 -15.712 -1.106 1.00 0.00 O ATOM 124 CB ASN A 10 5.325 -15.315 -2.241 1.00 0.00 C ATOM 125 CG ASN A 10 5.439 -15.931 -0.839 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.781 -17.090 -0.708 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.148 -15.219 0.226 1.00 0.00 N ATOM 0 H ASN A 10 4.877 -14.641 -4.517 1.00 0.00 H new ATOM 0 HA ASN A 10 3.933 -16.890 -2.864 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.192 -15.590 -2.842 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.317 -14.227 -2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.210 -15.640 1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.860 -14.246 0.126 1.00 0.00 H new ATOM 134 N CYS A 11 2.123 -14.370 -2.785 1.00 0.00 N ATOM 135 CA CYS A 11 0.874 -13.837 -2.157 1.00 0.00 C ATOM 136 C CYS A 11 -0.290 -14.044 -3.084 1.00 0.00 C ATOM 137 O CYS A 11 -1.283 -13.344 -3.024 1.00 0.00 O ATOM 138 CB CYS A 11 1.114 -12.346 -1.907 1.00 0.00 C ATOM 139 SG CYS A 11 2.120 -12.101 -0.416 1.00 0.00 S ATOM 0 H CYS A 11 2.358 -13.965 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 11 0.642 -14.350 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.616 -11.904 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.159 -11.832 -1.796 1.00 0.00 H new ATOM 144 N GLY A 12 -0.176 -14.990 -3.957 1.00 0.00 N ATOM 145 CA GLY A 12 -1.289 -15.210 -4.897 1.00 0.00 C ATOM 146 C GLY A 12 -1.334 -14.030 -5.869 1.00 0.00 C ATOM 147 O GLY A 12 -2.338 -13.754 -6.496 1.00 0.00 O ATOM 0 H GLY A 12 0.626 -15.611 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.149 -16.145 -5.440 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.232 -15.294 -4.357 1.00 0.00 H new ATOM 151 N LYS A 13 -0.247 -13.313 -5.955 1.00 0.00 N ATOM 152 CA LYS A 13 -0.174 -12.117 -6.824 1.00 0.00 C ATOM 153 C LYS A 13 0.232 -12.469 -8.236 1.00 0.00 C ATOM 154 O LYS A 13 1.119 -11.882 -8.819 1.00 0.00 O ATOM 155 CB LYS A 13 0.877 -11.267 -6.164 1.00 0.00 C ATOM 156 CG LYS A 13 2.241 -11.965 -6.238 1.00 0.00 C ATOM 157 CD LYS A 13 3.328 -11.006 -5.797 1.00 0.00 C ATOM 158 CE LYS A 13 4.575 -11.193 -6.669 1.00 0.00 C ATOM 159 NZ LYS A 13 4.093 -11.132 -8.083 1.00 0.00 N ATOM 0 H LYS A 13 0.612 -13.516 -5.444 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.138 -11.617 -6.920 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.930 -10.295 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.608 -11.085 -5.123 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.243 -12.850 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.432 -12.304 -7.256 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.971 -9.979 -5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.576 -11.181 -4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.311 -10.413 -6.472 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.059 -12.147 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.840 -10.734 -8.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.856 -12.090 -8.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.247 -10.529 -8.136 1.00 0.00 H new ATOM 173 N VAL A 14 -0.447 -13.401 -8.793 1.00 0.00 N ATOM 174 CA VAL A 14 -0.161 -13.792 -10.201 1.00 0.00 C ATOM 175 C VAL A 14 -0.526 -12.605 -11.102 1.00 0.00 C ATOM 176 O VAL A 14 -1.681 -12.241 -11.208 1.00 0.00 O ATOM 177 CB VAL A 14 -1.070 -15.004 -10.470 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.181 -15.268 -11.979 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.499 -16.252 -9.782 1.00 0.00 C ATOM 0 H VAL A 14 -1.198 -13.923 -8.342 1.00 0.00 H new ATOM 0 HA VAL A 14 0.882 -14.046 -10.389 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.060 -14.785 -10.070 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.827 -16.129 -12.151 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.604 -14.392 -12.471 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.191 -15.471 -12.387 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.149 -17.105 -9.978 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.498 -16.458 -10.172 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.440 -16.080 -8.707 1.00 0.00 H new ATOM 189 N GLY A 15 0.432 -12.000 -11.763 1.00 0.00 N ATOM 190 CA GLY A 15 0.079 -10.848 -12.654 1.00 0.00 C ATOM 191 C GLY A 15 0.566 -9.524 -12.035 1.00 0.00 C ATOM 192 O GLY A 15 0.808 -8.568 -12.746 1.00 0.00 O ATOM 0 H GLY A 15 1.421 -12.246 -11.727 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.532 -10.987 -13.636 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.000 -10.812 -12.803 1.00 0.00 H new ATOM 196 N LYS A 16 0.737 -9.448 -10.730 1.00 0.00 N ATOM 197 CA LYS A 16 1.236 -8.169 -10.130 1.00 0.00 C ATOM 198 C LYS A 16 2.525 -8.446 -9.317 1.00 0.00 C ATOM 199 O LYS A 16 3.311 -9.291 -9.701 1.00 0.00 O ATOM 200 CB LYS A 16 0.104 -7.640 -9.258 1.00 0.00 C ATOM 201 CG LYS A 16 -1.200 -7.547 -10.064 1.00 0.00 C ATOM 202 CD LYS A 16 -2.304 -6.956 -9.178 1.00 0.00 C ATOM 203 CE LYS A 16 -2.891 -8.059 -8.292 1.00 0.00 C ATOM 204 NZ LYS A 16 -2.866 -7.501 -6.912 1.00 0.00 N ATOM 0 H LYS A 16 0.556 -10.203 -10.069 1.00 0.00 H new ATOM 0 HA LYS A 16 1.500 -7.427 -10.884 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.039 -8.297 -8.400 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.367 -6.657 -8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.052 -6.923 -10.945 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.493 -8.535 -10.419 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.899 -6.155 -8.560 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.086 -6.517 -9.797 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.907 -8.311 -8.597 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.302 -8.974 -8.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.254 -8.201 -6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.886 -7.277 -6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.441 -6.635 -6.877 1.00 0.00 H new ATOM 218 N TYR A 17 2.784 -7.751 -8.217 1.00 0.00 N ATOM 219 CA TYR A 17 4.051 -8.018 -7.454 1.00 0.00 C ATOM 220 C TYR A 17 3.793 -7.874 -5.927 1.00 0.00 C ATOM 221 O TYR A 17 2.729 -7.434 -5.535 1.00 0.00 O ATOM 222 CB TYR A 17 5.053 -6.997 -7.990 1.00 0.00 C ATOM 223 CG TYR A 17 5.121 -7.115 -9.501 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.234 -6.419 -10.339 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.075 -7.957 -10.057 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.322 -6.581 -11.731 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.168 -8.118 -11.437 1.00 0.00 C ATOM 228 CZ TYR A 17 5.290 -7.430 -12.279 1.00 0.00 C ATOM 229 OH TYR A 17 5.379 -7.589 -13.647 1.00 0.00 O ATOM 0 H TYR A 17 2.182 -7.026 -7.827 1.00 0.00 H new ATOM 0 HA TYR A 17 4.432 -9.031 -7.587 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.752 -5.989 -7.705 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.037 -7.171 -7.554 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.488 -5.763 -9.915 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.754 -8.494 -9.411 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.642 -6.050 -12.380 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.917 -8.773 -11.856 1.00 0.00 H new ATOM 0 HH TYR A 17 6.105 -8.212 -13.857 1.00 0.00 H new ATOM 239 N CYS A 18 4.718 -8.267 -5.046 1.00 0.00 N ATOM 240 CA CYS A 18 4.428 -8.168 -3.578 1.00 0.00 C ATOM 241 C CYS A 18 5.681 -7.758 -2.817 1.00 0.00 C ATOM 242 O CYS A 18 6.777 -7.959 -3.280 1.00 0.00 O ATOM 243 CB CYS A 18 4.032 -9.588 -3.159 1.00 0.00 C ATOM 244 SG CYS A 18 2.420 -9.999 -3.849 1.00 0.00 S ATOM 0 H CYS A 18 5.636 -8.641 -5.287 1.00 0.00 H new ATOM 0 HA CYS A 18 3.654 -7.430 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.779 -10.301 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.002 -9.661 -2.072 1.00 0.00 H new ATOM 249 N CYS A 19 5.531 -7.194 -1.651 1.00 0.00 N ATOM 250 CA CYS A 19 6.729 -6.787 -0.877 1.00 0.00 C ATOM 251 C CYS A 19 6.572 -7.015 0.636 1.00 0.00 C ATOM 252 O CYS A 19 5.555 -6.698 1.230 1.00 0.00 O ATOM 253 CB CYS A 19 6.911 -5.312 -1.211 1.00 0.00 C ATOM 254 SG CYS A 19 5.300 -4.500 -1.223 1.00 0.00 S ATOM 0 H CYS A 19 4.634 -6.999 -1.205 1.00 0.00 H new ATOM 0 HA CYS A 19 7.599 -7.387 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.564 -4.839 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.393 -5.204 -2.183 1.00 0.00 H new ATOM 353 N CYS A 26 3.172 -9.242 3.474 1.00 0.00 N ATOM 354 CA CYS A 26 2.591 -9.603 2.137 1.00 0.00 C ATOM 355 C CYS A 26 1.712 -8.452 1.608 1.00 0.00 C ATOM 356 O CYS A 26 0.499 -8.530 1.627 1.00 0.00 O ATOM 357 CB CYS A 26 1.731 -10.862 2.378 1.00 0.00 C ATOM 358 SG CYS A 26 0.800 -11.252 0.869 1.00 0.00 S ATOM 0 HA CYS A 26 3.370 -9.783 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.367 -11.703 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.045 -10.694 3.209 1.00 0.00 H new ATOM 363 N VAL A 27 2.317 -7.390 1.127 1.00 0.00 N ATOM 364 CA VAL A 27 1.519 -6.243 0.585 1.00 0.00 C ATOM 365 C VAL A 27 1.792 -6.145 -0.911 1.00 0.00 C ATOM 366 O VAL A 27 2.904 -5.921 -1.329 1.00 0.00 O ATOM 367 CB VAL A 27 2.049 -5.000 1.303 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.437 -3.748 0.670 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.667 -5.066 2.782 1.00 0.00 C ATOM 0 H VAL A 27 3.329 -7.268 1.087 1.00 0.00 H new ATOM 0 HA VAL A 27 0.446 -6.356 0.738 1.00 0.00 H new ATOM 0 HB VAL A 27 3.134 -4.959 1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.813 -2.861 1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.710 -3.703 -0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.352 -3.787 0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.044 -4.181 3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.582 -5.105 2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.103 -5.959 3.231 1.00 0.00 H new ATOM 379 N CYS A 28 0.798 -6.358 -1.725 1.00 0.00 N ATOM 380 CA CYS A 28 1.046 -6.340 -3.193 1.00 0.00 C ATOM 381 C CYS A 28 0.304 -5.221 -3.909 1.00 0.00 C ATOM 382 O CYS A 28 -0.626 -4.627 -3.399 1.00 0.00 O ATOM 383 CB CYS A 28 0.514 -7.693 -3.674 1.00 0.00 C ATOM 384 SG CYS A 28 1.154 -9.017 -2.631 1.00 0.00 S ATOM 0 H CYS A 28 -0.165 -6.542 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 28 2.102 -6.171 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.576 -7.694 -3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.809 -7.861 -4.710 1.00 0.00 H new ATOM 389 N TYR A 29 0.727 -4.954 -5.115 1.00 0.00 N ATOM 390 CA TYR A 29 0.093 -3.907 -5.935 1.00 0.00 C ATOM 391 C TYR A 29 0.180 -4.316 -7.397 1.00 0.00 C ATOM 392 O TYR A 29 0.865 -5.255 -7.731 1.00 0.00 O ATOM 393 CB TYR A 29 0.935 -2.682 -5.762 1.00 0.00 C ATOM 394 CG TYR A 29 1.019 -2.272 -4.335 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.977 -2.847 -3.516 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.176 -1.279 -3.856 1.00 0.00 C ATOM 397 CE1 TYR A 29 2.098 -2.432 -2.194 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.282 -0.858 -2.532 1.00 0.00 C ATOM 399 CZ TYR A 29 1.248 -1.434 -1.694 1.00 0.00 C ATOM 400 OH TYR A 29 1.363 -1.017 -0.383 1.00 0.00 O ATOM 0 H TYR A 29 1.504 -5.435 -5.568 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.947 -3.748 -5.649 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.937 -2.872 -6.146 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.517 -1.866 -6.351 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.629 -3.616 -3.903 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.561 -0.834 -4.508 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.845 -2.877 -1.553 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.377 -0.091 -2.153 1.00 0.00 H new ATOM 0 HH TYR A 29 0.699 -0.319 -0.202 1.00 0.00 H new ATOM 410 N ASP A 30 -0.487 -3.627 -8.275 1.00 0.00 N ATOM 411 CA ASP A 30 -0.408 -4.008 -9.709 1.00 0.00 C ATOM 412 C ASP A 30 0.823 -3.424 -10.414 1.00 0.00 C ATOM 413 O ASP A 30 1.388 -4.048 -11.293 1.00 0.00 O ATOM 414 CB ASP A 30 -1.696 -3.487 -10.327 1.00 0.00 C ATOM 415 CG ASP A 30 -1.595 -1.979 -10.581 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.932 -1.601 -11.534 1.00 0.00 O ATOM 417 OD2 ASP A 30 -2.180 -1.230 -9.817 1.00 0.00 O ATOM 0 H ASP A 30 -1.079 -2.823 -8.065 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.300 -5.087 -9.818 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.894 -4.008 -11.264 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.535 -3.695 -9.663 1.00 0.00 H new ATOM 422 N SER A 31 1.238 -2.240 -10.060 1.00 0.00 N ATOM 423 CA SER A 31 2.432 -1.643 -10.751 1.00 0.00 C ATOM 424 C SER A 31 3.715 -2.219 -10.151 1.00 0.00 C ATOM 425 O SER A 31 3.989 -1.982 -8.998 1.00 0.00 O ATOM 426 CB SER A 31 2.336 -0.144 -10.512 1.00 0.00 C ATOM 427 OG SER A 31 0.981 0.267 -10.640 1.00 0.00 O ATOM 0 H SER A 31 0.815 -1.661 -9.334 1.00 0.00 H new ATOM 0 HA SER A 31 2.451 -1.867 -11.818 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.710 0.102 -9.518 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.959 0.391 -11.229 1.00 0.00 H new ATOM 0 HG SER A 31 0.468 -0.435 -11.093 1.00 0.00 H new ATOM 433 N LYS A 32 4.519 -2.971 -10.890 1.00 0.00 N ATOM 434 CA LYS A 32 5.775 -3.507 -10.265 1.00 0.00 C ATOM 435 C LYS A 32 6.461 -2.313 -9.586 1.00 0.00 C ATOM 436 O LYS A 32 7.035 -2.417 -8.525 1.00 0.00 O ATOM 437 CB LYS A 32 6.633 -4.095 -11.424 1.00 0.00 C ATOM 438 CG LYS A 32 7.369 -2.987 -12.203 1.00 0.00 C ATOM 439 CD LYS A 32 8.522 -3.616 -13.013 1.00 0.00 C ATOM 440 CE LYS A 32 7.934 -4.415 -14.193 1.00 0.00 C ATOM 441 NZ LYS A 32 8.062 -3.508 -15.366 1.00 0.00 N ATOM 0 H LYS A 32 4.362 -3.226 -11.865 1.00 0.00 H new ATOM 0 HA LYS A 32 5.608 -4.288 -9.524 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.359 -4.800 -11.019 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.992 -4.655 -12.105 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.677 -2.474 -12.871 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.759 -2.239 -11.513 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.190 -2.838 -13.382 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.116 -4.270 -12.375 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.479 -5.346 -14.351 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.893 -4.682 -14.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.683 -3.979 -16.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.528 -2.633 -15.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.064 -3.277 -15.518 1.00 0.00 H new ATOM 455 N ALA A 33 6.355 -1.153 -10.185 1.00 0.00 N ATOM 456 CA ALA A 33 6.926 0.054 -9.570 1.00 0.00 C ATOM 457 C ALA A 33 6.282 0.271 -8.209 1.00 0.00 C ATOM 458 O ALA A 33 6.958 0.527 -7.255 1.00 0.00 O ATOM 459 CB ALA A 33 6.560 1.200 -10.513 1.00 0.00 C ATOM 0 H ALA A 33 5.891 -1.003 -11.081 1.00 0.00 H new ATOM 0 HA ALA A 33 8.004 -0.019 -9.426 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.954 2.136 -10.118 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.989 1.012 -11.497 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.475 1.270 -10.597 1.00 0.00 H new ATOM 465 N ILE A 34 4.974 0.161 -8.091 1.00 0.00 N ATOM 466 CA ILE A 34 4.360 0.356 -6.767 1.00 0.00 C ATOM 467 C ILE A 34 4.951 -0.656 -5.790 1.00 0.00 C ATOM 468 O ILE A 34 5.038 -0.436 -4.600 1.00 0.00 O ATOM 469 CB ILE A 34 2.896 0.164 -7.020 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.345 1.438 -7.665 1.00 0.00 C ATOM 471 CG2 ILE A 34 2.185 -0.078 -5.691 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.832 1.446 -7.537 1.00 0.00 C ATOM 0 H ILE A 34 4.328 -0.052 -8.851 1.00 0.00 H new ATOM 0 HA ILE A 34 4.543 1.331 -6.316 1.00 0.00 H new ATOM 0 HB ILE A 34 2.735 -0.690 -7.678 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.768 2.318 -7.180 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.634 1.483 -8.715 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.119 -0.218 -5.869 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.594 -0.970 -5.217 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.334 0.781 -5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.433 2.351 -7.995 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.420 0.572 -8.041 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.556 1.420 -6.483 1.00 0.00 H new ATOM 484 N CYS A 35 5.395 -1.742 -6.330 1.00 0.00 N ATOM 485 CA CYS A 35 6.052 -2.814 -5.506 1.00 0.00 C ATOM 486 C CYS A 35 7.261 -2.167 -4.837 1.00 0.00 C ATOM 487 O CYS A 35 7.247 -1.900 -3.663 1.00 0.00 O ATOM 488 CB CYS A 35 6.482 -3.897 -6.521 1.00 0.00 C ATOM 489 SG CYS A 35 7.559 -5.159 -5.779 1.00 0.00 S ATOM 0 H CYS A 35 5.336 -1.950 -7.327 1.00 0.00 H new ATOM 0 HA CYS A 35 5.416 -3.252 -4.737 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.594 -4.378 -6.932 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.003 -3.424 -7.354 1.00 0.00 H new ATOM 494 N ASN A 36 8.284 -1.865 -5.581 1.00 0.00 N ATOM 495 CA ASN A 36 9.469 -1.175 -4.961 1.00 0.00 C ATOM 496 C ASN A 36 9.056 0.171 -4.311 1.00 0.00 C ATOM 497 O ASN A 36 9.402 0.474 -3.188 1.00 0.00 O ATOM 498 CB ASN A 36 10.434 -0.919 -6.137 1.00 0.00 C ATOM 499 CG ASN A 36 11.650 -0.133 -5.640 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.589 1.071 -5.488 1.00 0.00 O ATOM 501 ND2 ASN A 36 12.762 -0.766 -5.377 1.00 0.00 N ATOM 0 H ASN A 36 8.361 -2.059 -6.579 1.00 0.00 H new ATOM 0 HA ASN A 36 9.917 -1.777 -4.171 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.753 -1.866 -6.572 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.925 -0.362 -6.924 1.00 0.00 H new ATOM 0 HD21 ASN A 36 13.576 -0.250 -5.045 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.816 -1.777 -5.504 1.00 0.00 H new ATOM 508 N LYS A 37 8.368 0.985 -5.063 1.00 0.00 N ATOM 509 CA LYS A 37 7.945 2.355 -4.620 1.00 0.00 C ATOM 510 C LYS A 37 7.030 2.409 -3.383 1.00 0.00 C ATOM 511 O LYS A 37 7.461 2.750 -2.302 1.00 0.00 O ATOM 512 CB LYS A 37 7.201 2.905 -5.835 1.00 0.00 C ATOM 513 CG LYS A 37 7.049 4.430 -5.732 1.00 0.00 C ATOM 514 CD LYS A 37 5.935 4.787 -4.738 1.00 0.00 C ATOM 515 CE LYS A 37 5.045 5.895 -5.324 1.00 0.00 C ATOM 516 NZ LYS A 37 4.555 5.364 -6.631 1.00 0.00 N ATOM 0 H LYS A 37 8.067 0.750 -6.009 1.00 0.00 H new ATOM 0 HA LYS A 37 8.821 2.922 -4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.742 2.649 -6.746 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.218 2.440 -5.907 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.990 4.875 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.818 4.847 -6.712 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.334 3.904 -4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.370 5.119 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.214 6.124 -4.657 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.607 6.818 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.634 5.791 -6.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.238 5.600 -7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.452 4.331 -6.569 1.00 0.00 H new ATOM 530 N ASN A 38 5.756 2.143 -3.548 1.00 0.00 N ATOM 531 CA ASN A 38 4.807 2.249 -2.427 1.00 0.00 C ATOM 532 C ASN A 38 5.130 1.301 -1.308 1.00 0.00 C ATOM 533 O ASN A 38 4.899 1.589 -0.148 1.00 0.00 O ATOM 534 CB ASN A 38 3.492 1.928 -3.074 1.00 0.00 C ATOM 535 CG ASN A 38 2.988 3.162 -3.813 1.00 0.00 C ATOM 536 OD1 ASN A 38 3.167 3.237 -5.093 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 2.484 4.088 -3.210 1.00 0.00 N flip ATOM 0 H ASN A 38 5.340 1.853 -4.433 1.00 0.00 H new ATOM 0 HA ASN A 38 4.825 3.229 -1.949 1.00 0.00 H new ATOM 0 HB2 ASN A 38 3.607 1.095 -3.767 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.768 1.618 -2.321 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.345 4.024 -2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.200 4.929 -3.712 1.00 0.00 H new ATOM 544 N CYS A 39 5.648 0.174 -1.635 1.00 0.00 N ATOM 545 CA CYS A 39 5.976 -0.810 -0.556 1.00 0.00 C ATOM 546 C CYS A 39 6.817 -0.164 0.552 1.00 0.00 C ATOM 547 O CYS A 39 6.707 -0.519 1.709 1.00 0.00 O ATOM 548 CB CYS A 39 6.770 -1.907 -1.228 1.00 0.00 C ATOM 549 SG CYS A 39 5.661 -2.841 -2.303 1.00 0.00 S ATOM 0 H CYS A 39 5.864 -0.123 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 39 5.068 -1.185 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.589 -1.481 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.216 -2.564 -0.481 1.00 0.00 H new