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 Single : A 6 TYR OH : rot 180:sc= -0.988 USER MOD Single : A 9 THR OG1 : rot -16:sc= 0.294! USER MOD Single : A 10 ASN : amide:sc=-0.00642 X(o=-0.0064,f=-0.0064) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= -0.175 (180deg=-1.11) 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= -0.153 USER MOD Single : A 31 SER OG : rot 180:sc=-7.91e-05 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.65 K(o=-0.65,f=-2.6!) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.437) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.44 F(o=-5.9!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.707 -5.649 -2.898 1.00 0.00 N ATOM 54 CA CYS A 5 10.603 -6.076 -3.827 1.00 0.00 C ATOM 55 C CYS A 5 11.054 -7.266 -4.665 1.00 0.00 C ATOM 56 O CYS A 5 12.153 -7.307 -5.182 1.00 0.00 O ATOM 57 CB CYS A 5 10.294 -4.874 -4.729 1.00 0.00 C ATOM 58 SG CYS A 5 8.759 -5.195 -5.638 1.00 0.00 S ATOM 0 HA CYS A 5 9.717 -6.382 -3.270 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.194 -3.969 -4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.115 -4.705 -5.425 1.00 0.00 H new ATOM 63 N TYR A 6 10.194 -8.237 -4.799 1.00 0.00 N ATOM 64 CA TYR A 6 10.534 -9.445 -5.602 1.00 0.00 C ATOM 65 C TYR A 6 9.314 -9.834 -6.436 1.00 0.00 C ATOM 66 O TYR A 6 8.227 -9.321 -6.224 1.00 0.00 O ATOM 67 CB TYR A 6 10.931 -10.525 -4.577 1.00 0.00 C ATOM 68 CG TYR A 6 9.747 -10.996 -3.780 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.945 -12.022 -4.276 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.470 -10.426 -2.537 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.856 -12.481 -3.532 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.378 -10.880 -1.786 1.00 0.00 C ATOM 73 CZ TYR A 6 7.569 -11.909 -2.285 1.00 0.00 C ATOM 74 OH TYR A 6 6.493 -12.362 -1.549 1.00 0.00 O ATOM 0 H TYR A 6 9.263 -8.245 -4.383 1.00 0.00 H new ATOM 0 HA TYR A 6 11.354 -9.291 -6.304 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.381 -11.372 -5.096 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.688 -10.126 -3.902 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.166 -12.463 -5.237 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.097 -9.635 -2.154 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.235 -13.276 -3.917 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.160 -10.438 -0.825 1.00 0.00 H new ATOM 0 HH TYR A 6 6.436 -11.860 -0.709 1.00 0.00 H new ATOM 84 N GLU A 7 9.471 -10.701 -7.399 1.00 0.00 N ATOM 85 CA GLU A 7 8.298 -11.054 -8.244 1.00 0.00 C ATOM 86 C GLU A 7 8.033 -12.555 -8.207 1.00 0.00 C ATOM 87 O GLU A 7 8.927 -13.358 -8.024 1.00 0.00 O ATOM 88 CB GLU A 7 8.699 -10.601 -9.654 1.00 0.00 C ATOM 89 CG GLU A 7 9.638 -11.594 -10.321 1.00 0.00 C ATOM 90 CD GLU A 7 10.324 -10.926 -11.514 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.271 -10.190 -11.293 1.00 0.00 O ATOM 92 OE2 GLU A 7 9.888 -11.161 -12.630 1.00 0.00 O ATOM 0 H GLU A 7 10.345 -11.172 -7.634 1.00 0.00 H new ATOM 0 HA GLU A 7 7.379 -10.579 -7.901 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.804 -10.480 -10.265 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.182 -9.625 -9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.384 -11.941 -9.606 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.082 -12.471 -10.652 1.00 0.00 H new ATOM 99 N GLY A 8 6.799 -12.929 -8.393 1.00 0.00 N ATOM 100 CA GLY A 8 6.450 -14.375 -8.386 1.00 0.00 C ATOM 101 C GLY A 8 4.982 -14.598 -8.005 1.00 0.00 C ATOM 102 O GLY A 8 4.081 -14.162 -8.694 1.00 0.00 O ATOM 0 H GLY A 8 6.016 -12.294 -8.550 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.640 -14.801 -9.371 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.094 -14.902 -7.682 1.00 0.00 H new ATOM 106 N THR A 9 4.732 -15.315 -6.934 1.00 0.00 N ATOM 107 CA THR A 9 3.330 -15.610 -6.540 1.00 0.00 C ATOM 108 C THR A 9 3.220 -15.899 -5.021 1.00 0.00 C ATOM 109 O THR A 9 2.330 -16.606 -4.592 1.00 0.00 O ATOM 110 CB THR A 9 3.043 -16.889 -7.311 1.00 0.00 C ATOM 111 OG1 THR A 9 3.168 -16.640 -8.704 1.00 0.00 O ATOM 112 CG2 THR A 9 1.632 -17.415 -7.006 1.00 0.00 C ATOM 0 H THR A 9 5.445 -15.706 -6.319 1.00 0.00 H new ATOM 0 HA THR A 9 2.649 -14.784 -6.747 1.00 0.00 H new ATOM 0 HB THR A 9 3.764 -17.646 -7.002 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.158 -15.673 -8.866 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.455 -18.330 -7.571 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.544 -17.624 -5.940 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.895 -16.664 -7.290 1.00 0.00 H new ATOM 120 N ASN A 10 4.135 -15.418 -4.206 1.00 0.00 N ATOM 121 CA ASN A 10 4.070 -15.754 -2.736 1.00 0.00 C ATOM 122 C ASN A 10 2.951 -15.024 -1.998 1.00 0.00 C ATOM 123 O ASN A 10 2.572 -15.394 -0.903 1.00 0.00 O ATOM 124 CB ASN A 10 5.433 -15.364 -2.184 1.00 0.00 C ATOM 125 CG ASN A 10 5.573 -15.883 -0.745 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.794 -17.060 -0.540 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.437 -15.065 0.274 1.00 0.00 N ATOM 0 H ASN A 10 4.911 -14.818 -4.485 1.00 0.00 H new ATOM 0 HA ASN A 10 3.843 -16.811 -2.595 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.223 -15.780 -2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.548 -14.280 -2.203 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.517 -15.420 1.227 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.251 -14.075 0.112 1.00 0.00 H new ATOM 134 N CYS A 11 2.396 -14.032 -2.596 1.00 0.00 N ATOM 135 CA CYS A 11 1.259 -13.304 -1.953 1.00 0.00 C ATOM 136 C CYS A 11 0.056 -13.362 -2.846 1.00 0.00 C ATOM 137 O CYS A 11 -0.823 -12.523 -2.789 1.00 0.00 O ATOM 138 CB CYS A 11 1.723 -11.860 -1.745 1.00 0.00 C ATOM 139 SG CYS A 11 2.791 -11.742 -0.281 1.00 0.00 S ATOM 0 H CYS A 11 2.672 -13.679 -3.512 1.00 0.00 H new ATOM 0 HA CYS A 11 0.979 -13.752 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.264 -11.515 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.858 -11.207 -1.626 1.00 0.00 H new ATOM 144 N GLY A 12 0.008 -14.347 -3.678 1.00 0.00 N ATOM 145 CA GLY A 12 -1.147 -14.448 -4.580 1.00 0.00 C ATOM 146 C GLY A 12 -1.048 -13.343 -5.632 1.00 0.00 C ATOM 147 O GLY A 12 -2.022 -12.976 -6.261 1.00 0.00 O ATOM 0 H GLY A 12 0.712 -15.079 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.166 -15.426 -5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.075 -14.351 -4.017 1.00 0.00 H new ATOM 151 N LYS A 13 0.124 -12.790 -5.802 1.00 0.00 N ATOM 152 CA LYS A 13 0.307 -11.687 -6.778 1.00 0.00 C ATOM 153 C LYS A 13 0.615 -12.227 -8.161 1.00 0.00 C ATOM 154 O LYS A 13 1.553 -11.831 -8.821 1.00 0.00 O ATOM 155 CB LYS A 13 1.460 -10.889 -6.217 1.00 0.00 C ATOM 156 CG LYS A 13 2.792 -11.601 -6.473 1.00 0.00 C ATOM 157 CD LYS A 13 3.858 -11.039 -5.544 1.00 0.00 C ATOM 158 CE LYS A 13 5.241 -11.268 -6.152 1.00 0.00 C ATOM 159 NZ LYS A 13 5.722 -12.528 -5.525 1.00 0.00 N ATOM 0 H LYS A 13 0.968 -13.062 -5.299 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.590 -11.080 -6.902 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.478 -9.899 -6.673 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.320 -10.744 -5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.680 -12.673 -6.309 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.094 -11.467 -7.512 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.691 -9.974 -5.385 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.795 -11.520 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.187 -11.360 -7.237 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.912 -10.436 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.514 -12.912 -6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.042 -12.333 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.948 -13.222 -5.501 1.00 0.00 H new ATOM 173 N VAL A 14 -0.206 -13.110 -8.603 1.00 0.00 N ATOM 174 CA VAL A 14 -0.030 -13.682 -9.967 1.00 0.00 C ATOM 175 C VAL A 14 -0.283 -12.565 -10.988 1.00 0.00 C ATOM 176 O VAL A 14 -1.396 -12.102 -11.138 1.00 0.00 O ATOM 177 CB VAL A 14 -1.088 -14.792 -10.073 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.259 -15.227 -11.536 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.663 -16.005 -9.234 1.00 0.00 C ATOM 0 H VAL A 14 -1.004 -13.472 -8.082 1.00 0.00 H new ATOM 0 HA VAL A 14 0.967 -14.082 -10.153 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.035 -14.402 -9.699 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.011 -16.014 -11.596 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.578 -14.374 -12.134 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.310 -15.603 -11.917 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.419 -16.786 -9.315 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.291 -16.384 -9.600 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.560 -15.707 -8.191 1.00 0.00 H new ATOM 189 N GLY A 15 0.732 -12.123 -11.689 1.00 0.00 N ATOM 190 CA GLY A 15 0.508 -11.029 -12.690 1.00 0.00 C ATOM 191 C GLY A 15 1.037 -9.694 -12.138 1.00 0.00 C ATOM 192 O GLY A 15 1.375 -8.804 -12.893 1.00 0.00 O ATOM 0 H GLY A 15 1.691 -12.464 -11.616 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.013 -11.271 -13.625 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.555 -10.943 -12.915 1.00 0.00 H new ATOM 196 N LYS A 16 1.138 -9.546 -10.833 1.00 0.00 N ATOM 197 CA LYS A 16 1.674 -8.266 -10.275 1.00 0.00 C ATOM 198 C LYS A 16 2.951 -8.570 -9.456 1.00 0.00 C ATOM 199 O LYS A 16 3.693 -9.464 -9.812 1.00 0.00 O ATOM 200 CB LYS A 16 0.561 -7.677 -9.417 1.00 0.00 C ATOM 201 CG LYS A 16 -0.738 -7.549 -10.229 1.00 0.00 C ATOM 202 CD LYS A 16 -1.801 -6.834 -9.386 1.00 0.00 C ATOM 203 CE LYS A 16 -2.591 -7.866 -8.577 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.689 -7.091 -7.934 1.00 0.00 N ATOM 0 H LYS A 16 0.875 -10.249 -10.142 1.00 0.00 H new ATOM 0 HA LYS A 16 1.957 -7.551 -11.048 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.391 -8.311 -8.547 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.861 -6.698 -9.044 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.552 -6.992 -11.147 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.095 -8.536 -10.522 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.327 -6.117 -8.716 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.474 -6.270 -10.032 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.987 -8.653 -9.219 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.960 -8.350 -7.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.276 -7.730 -7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.282 -6.354 -7.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.277 -6.647 -8.668 1.00 0.00 H new ATOM 218 N TYR A 17 3.245 -7.857 -8.377 1.00 0.00 N ATOM 219 CA TYR A 17 4.500 -8.175 -7.616 1.00 0.00 C ATOM 220 C TYR A 17 4.285 -7.932 -6.102 1.00 0.00 C ATOM 221 O TYR A 17 3.223 -7.485 -5.703 1.00 0.00 O ATOM 222 CB TYR A 17 5.567 -7.250 -8.188 1.00 0.00 C ATOM 223 CG TYR A 17 5.522 -7.281 -9.698 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.672 -6.438 -10.426 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.343 -8.178 -10.365 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.657 -6.508 -11.827 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.336 -8.251 -11.753 1.00 0.00 C ATOM 228 CZ TYR A 17 5.493 -7.416 -12.490 1.00 0.00 C ATOM 229 OH TYR A 17 5.480 -7.488 -13.868 1.00 0.00 O ATOM 0 H TYR A 17 2.684 -7.091 -8.004 1.00 0.00 H new ATOM 0 HA TYR A 17 4.794 -9.220 -7.718 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.407 -6.232 -7.832 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.552 -7.558 -7.839 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.031 -5.738 -9.911 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.995 -8.827 -9.800 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.002 -5.863 -12.394 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.981 -8.952 -12.261 1.00 0.00 H new ATOM 0 HH TYR A 17 6.120 -8.168 -14.166 1.00 0.00 H new ATOM 239 N CYS A 18 5.256 -8.234 -5.240 1.00 0.00 N ATOM 240 CA CYS A 18 5.023 -8.029 -3.775 1.00 0.00 C ATOM 241 C CYS A 18 6.246 -7.406 -3.099 1.00 0.00 C ATOM 242 O CYS A 18 7.344 -7.453 -3.609 1.00 0.00 O ATOM 243 CB CYS A 18 4.777 -9.440 -3.216 1.00 0.00 C ATOM 244 SG CYS A 18 3.146 -10.020 -3.725 1.00 0.00 S ATOM 0 H CYS A 18 6.173 -8.604 -5.493 1.00 0.00 H new ATOM 0 HA CYS A 18 4.190 -7.350 -3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.546 -10.124 -3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.846 -9.428 -2.128 1.00 0.00 H new ATOM 249 N CYS A 19 6.050 -6.827 -1.945 1.00 0.00 N ATOM 250 CA CYS A 19 7.177 -6.203 -1.211 1.00 0.00 C ATOM 251 C CYS A 19 7.086 -6.516 0.291 1.00 0.00 C ATOM 252 O CYS A 19 6.206 -6.031 0.990 1.00 0.00 O ATOM 253 CB CYS A 19 7.036 -4.701 -1.471 1.00 0.00 C ATOM 254 SG CYS A 19 5.300 -4.221 -1.345 1.00 0.00 S ATOM 0 H CYS A 19 5.145 -6.762 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 19 8.144 -6.581 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.631 -4.140 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.420 -4.456 -2.461 1.00 0.00 H new ATOM 353 N CYS A 26 3.955 -8.809 3.538 1.00 0.00 N ATOM 354 CA CYS A 26 3.383 -9.283 2.224 1.00 0.00 C ATOM 355 C CYS A 26 2.474 -8.195 1.622 1.00 0.00 C ATOM 356 O CYS A 26 1.264 -8.308 1.664 1.00 0.00 O ATOM 357 CB CYS A 26 2.555 -10.544 2.555 1.00 0.00 C ATOM 358 SG CYS A 26 1.532 -10.993 1.122 1.00 0.00 S ATOM 0 HA CYS A 26 4.166 -9.497 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.218 -11.369 2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.922 -10.359 3.423 1.00 0.00 H new ATOM 363 N VAL A 27 3.034 -7.139 1.068 1.00 0.00 N ATOM 364 CA VAL A 27 2.160 -6.071 0.486 1.00 0.00 C ATOM 365 C VAL A 27 2.378 -6.027 -1.020 1.00 0.00 C ATOM 366 O VAL A 27 3.454 -5.740 -1.489 1.00 0.00 O ATOM 367 CB VAL A 27 2.627 -4.769 1.130 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.755 -3.623 0.620 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.501 -4.876 2.651 1.00 0.00 C ATOM 0 H VAL A 27 4.038 -6.975 0.996 1.00 0.00 H new ATOM 0 HA VAL A 27 1.100 -6.245 0.669 1.00 0.00 H new ATOM 0 HB VAL A 27 3.669 -4.581 0.871 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.081 -2.688 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.846 -3.551 -0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.715 -3.812 0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.835 -3.945 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.460 -5.059 2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.118 -5.700 3.010 1.00 0.00 H new ATOM 379 N CYS A 28 1.374 -6.352 -1.784 1.00 0.00 N ATOM 380 CA CYS A 28 1.563 -6.390 -3.262 1.00 0.00 C ATOM 381 C CYS A 28 0.716 -5.361 -3.996 1.00 0.00 C ATOM 382 O CYS A 28 -0.253 -4.836 -3.483 1.00 0.00 O ATOM 383 CB CYS A 28 1.121 -7.802 -3.644 1.00 0.00 C ATOM 384 SG CYS A 28 1.889 -8.998 -2.531 1.00 0.00 S ATOM 0 H CYS A 28 0.439 -6.591 -1.454 1.00 0.00 H new ATOM 0 HA CYS A 28 2.591 -6.155 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.035 -7.882 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.403 -8.016 -4.675 1.00 0.00 H new ATOM 389 N TYR A 29 1.099 -5.080 -5.213 1.00 0.00 N ATOM 390 CA TYR A 29 0.366 -4.099 -6.039 1.00 0.00 C ATOM 391 C TYR A 29 0.492 -4.489 -7.503 1.00 0.00 C ATOM 392 O TYR A 29 1.219 -5.398 -7.836 1.00 0.00 O ATOM 393 CB TYR A 29 1.087 -2.794 -5.862 1.00 0.00 C ATOM 394 CG TYR A 29 1.047 -2.338 -4.447 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.967 -2.842 -3.543 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.123 -1.376 -4.062 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.967 -2.386 -2.230 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.110 -0.913 -2.750 1.00 0.00 C ATOM 399 CZ TYR A 29 1.037 -1.417 -1.825 1.00 0.00 C ATOM 400 OH TYR A 29 1.033 -0.961 -0.523 1.00 0.00 O ATOM 0 H TYR A 29 1.907 -5.502 -5.671 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.685 -4.048 -5.755 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.123 -2.903 -6.181 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.634 -2.037 -6.502 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.683 -3.587 -3.857 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.584 -0.988 -4.780 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.683 -2.777 -1.522 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.611 -0.169 -2.445 1.00 0.00 H new ATOM 0 HH TYR A 29 0.326 -0.291 -0.413 1.00 0.00 H new ATOM 410 N ASP A 30 -0.178 -3.801 -8.383 1.00 0.00 N ATOM 411 CA ASP A 30 -0.054 -4.145 -9.822 1.00 0.00 C ATOM 412 C ASP A 30 1.203 -3.531 -10.448 1.00 0.00 C ATOM 413 O ASP A 30 1.891 -4.172 -11.219 1.00 0.00 O ATOM 414 CB ASP A 30 -1.325 -3.622 -10.476 1.00 0.00 C ATOM 415 CG ASP A 30 -1.239 -2.107 -10.687 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.719 -1.700 -11.713 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.694 -1.381 -9.819 1.00 0.00 O ATOM 0 H ASP A 30 -0.801 -3.022 -8.169 1.00 0.00 H new ATOM 0 HA ASP A 30 0.054 -5.220 -9.966 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.479 -4.120 -11.433 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.186 -3.859 -9.851 1.00 0.00 H new ATOM 422 N SER A 31 1.518 -2.308 -10.123 1.00 0.00 N ATOM 423 CA SER A 31 2.749 -1.686 -10.711 1.00 0.00 C ATOM 424 C SER A 31 3.965 -2.161 -9.915 1.00 0.00 C ATOM 425 O SER A 31 4.071 -1.845 -8.753 1.00 0.00 O ATOM 426 CB SER A 31 2.556 -0.183 -10.586 1.00 0.00 C ATOM 427 OG SER A 31 1.207 0.144 -10.895 1.00 0.00 O ATOM 0 H SER A 31 0.988 -1.715 -9.485 1.00 0.00 H new ATOM 0 HA SER A 31 2.909 -1.962 -11.753 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.799 0.144 -9.575 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.233 0.340 -11.262 1.00 0.00 H new ATOM 0 HG SER A 31 1.078 1.112 -10.814 1.00 0.00 H new ATOM 433 N LYS A 32 4.888 -2.915 -10.489 1.00 0.00 N ATOM 434 CA LYS A 32 6.061 -3.350 -9.663 1.00 0.00 C ATOM 435 C LYS A 32 6.612 -2.082 -8.989 1.00 0.00 C ATOM 436 O LYS A 32 7.034 -2.087 -7.849 1.00 0.00 O ATOM 437 CB LYS A 32 7.075 -4.013 -10.638 1.00 0.00 C ATOM 438 CG LYS A 32 7.877 -2.967 -11.425 1.00 0.00 C ATOM 439 CD LYS A 32 9.138 -3.635 -12.008 1.00 0.00 C ATOM 440 CE LYS A 32 8.726 -4.561 -13.169 1.00 0.00 C ATOM 441 NZ LYS A 32 8.999 -3.770 -14.401 1.00 0.00 N ATOM 0 H LYS A 32 4.878 -3.235 -11.457 1.00 0.00 H new ATOM 0 HA LYS A 32 5.821 -4.074 -8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.759 -4.647 -10.075 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.541 -4.660 -11.334 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.267 -2.550 -12.227 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.157 -2.139 -10.774 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.836 -2.876 -12.362 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.652 -4.206 -11.235 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.300 -5.488 -13.159 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.674 -4.837 -13.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.744 -4.332 -15.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.434 -2.897 -14.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.010 -3.528 -14.441 1.00 0.00 H new ATOM 455 N ALA A 33 6.541 -0.972 -9.685 1.00 0.00 N ATOM 456 CA ALA A 33 6.970 0.306 -9.098 1.00 0.00 C ATOM 457 C ALA A 33 6.146 0.579 -7.847 1.00 0.00 C ATOM 458 O ALA A 33 6.684 0.925 -6.833 1.00 0.00 O ATOM 459 CB ALA A 33 6.671 1.360 -10.164 1.00 0.00 C ATOM 0 H ALA A 33 6.198 -0.912 -10.644 1.00 0.00 H new ATOM 0 HA ALA A 33 8.023 0.306 -8.816 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.966 2.343 -9.796 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.230 1.129 -11.071 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.604 1.360 -10.386 1.00 0.00 H new ATOM 465 N ILE A 34 4.835 0.415 -7.891 1.00 0.00 N ATOM 466 CA ILE A 34 4.042 0.661 -6.674 1.00 0.00 C ATOM 467 C ILE A 34 4.550 -0.226 -5.555 1.00 0.00 C ATOM 468 O ILE A 34 4.458 0.086 -4.388 1.00 0.00 O ATOM 469 CB ILE A 34 2.635 0.348 -7.084 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.082 1.539 -7.868 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.774 0.114 -5.846 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.566 1.443 -7.893 1.00 0.00 C ATOM 0 H ILE A 34 4.305 0.125 -8.713 1.00 0.00 H new ATOM 0 HA ILE A 34 4.111 1.679 -6.291 1.00 0.00 H new ATOM 0 HB ILE A 34 2.621 -0.551 -7.700 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.394 2.475 -7.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.478 1.540 -8.884 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.752 -0.113 -6.151 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.177 -0.723 -5.275 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.777 1.011 -5.226 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.157 2.287 -8.449 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.268 0.512 -8.375 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.183 1.462 -6.873 1.00 0.00 H new ATOM 484 N CYS A 35 5.121 -1.315 -5.923 1.00 0.00 N ATOM 485 CA CYS A 35 5.696 -2.229 -4.891 1.00 0.00 C ATOM 486 C CYS A 35 6.778 -1.441 -4.164 1.00 0.00 C ATOM 487 O CYS A 35 6.625 -1.088 -3.026 1.00 0.00 O ATOM 488 CB CYS A 35 6.309 -3.424 -5.635 1.00 0.00 C ATOM 489 SG CYS A 35 7.293 -4.415 -4.481 1.00 0.00 S ATOM 0 H CYS A 35 5.223 -1.626 -6.889 1.00 0.00 H new ATOM 0 HA CYS A 35 4.955 -2.588 -4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.521 -4.035 -6.075 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.935 -3.073 -6.455 1.00 0.00 H new ATOM 494 N ASN A 36 7.853 -1.116 -4.823 1.00 0.00 N ATOM 495 CA ASN A 36 8.909 -0.297 -4.133 1.00 0.00 C ATOM 496 C ASN A 36 8.304 1.010 -3.563 1.00 0.00 C ATOM 497 O ASN A 36 8.482 1.345 -2.409 1.00 0.00 O ATOM 498 CB ASN A 36 9.946 0.026 -5.229 1.00 0.00 C ATOM 499 CG ASN A 36 11.032 0.944 -4.660 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.036 1.247 -3.482 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.959 1.399 -5.454 1.00 0.00 N ATOM 0 H ASN A 36 8.053 -1.371 -5.790 1.00 0.00 H new ATOM 0 HA ASN A 36 9.351 -0.831 -3.292 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.394 -0.895 -5.602 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.456 0.508 -6.075 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.689 2.010 -5.088 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.955 1.144 -6.442 1.00 0.00 H new ATOM 508 N LYS A 37 7.633 1.754 -4.395 1.00 0.00 N ATOM 509 CA LYS A 37 7.031 3.067 -4.001 1.00 0.00 C ATOM 510 C LYS A 37 5.954 2.988 -2.901 1.00 0.00 C ATOM 511 O LYS A 37 6.198 3.309 -1.757 1.00 0.00 O ATOM 512 CB LYS A 37 6.407 3.584 -5.297 1.00 0.00 C ATOM 513 CG LYS A 37 6.066 5.075 -5.170 1.00 0.00 C ATOM 514 CD LYS A 37 4.796 5.257 -4.330 1.00 0.00 C ATOM 515 CE LYS A 37 3.998 6.457 -4.852 1.00 0.00 C ATOM 516 NZ LYS A 37 4.901 7.629 -4.675 1.00 0.00 N ATOM 0 H LYS A 37 7.469 1.500 -5.369 1.00 0.00 H new ATOM 0 HA LYS A 37 7.798 3.709 -3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.098 3.432 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.505 3.016 -5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.897 5.608 -4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.922 5.508 -6.160 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.186 4.355 -4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.060 5.411 -3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.725 6.324 -5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.070 6.586 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.335 8.500 -4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.441 7.521 -3.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.559 7.685 -5.479 1.00 0.00 H new ATOM 530 N ASN A 38 4.745 2.624 -3.264 1.00 0.00 N ATOM 531 CA ASN A 38 3.626 2.583 -2.306 1.00 0.00 C ATOM 532 C ASN A 38 3.864 1.622 -1.169 1.00 0.00 C ATOM 533 O ASN A 38 3.363 1.804 -0.076 1.00 0.00 O ATOM 534 CB ASN A 38 2.477 2.140 -3.163 1.00 0.00 C ATOM 535 CG ASN A 38 1.955 3.323 -3.968 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.309 3.437 -5.211 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.258 4.173 -3.449 1.00 0.00 N flip ATOM 0 H ASN A 38 4.495 2.349 -4.214 1.00 0.00 H new ATOM 0 HA ASN A 38 3.466 3.541 -1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.797 1.343 -3.834 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.681 1.732 -2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.982 4.079 -2.472 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.949 4.980 -3.991 1.00 0.00 H new ATOM 544 N CYS A 39 4.600 0.595 -1.414 1.00 0.00 N ATOM 545 CA CYS A 39 4.841 -0.398 -0.314 1.00 0.00 C ATOM 546 C CYS A 39 5.309 0.294 0.972 1.00 0.00 C ATOM 547 O CYS A 39 5.055 -0.174 2.064 1.00 0.00 O ATOM 548 CB CYS A 39 5.934 -1.325 -0.809 1.00 0.00 C ATOM 549 SG CYS A 39 5.272 -2.363 -2.134 1.00 0.00 S ATOM 0 H CYS A 39 5.047 0.386 -2.307 1.00 0.00 H new ATOM 0 HA CYS A 39 3.920 -0.931 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.782 -0.746 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.300 -1.946 0.009 1.00 0.00 H new