USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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= -1.25 USER MOD Single : A 9 THR OG1 : rot -17:sc= 0.168 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= -5.95! (180deg=-6.68!) 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=-0.000624 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc=-0.00964 K(o=-0.0096,f=-1.4) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.51 F(o=-6.3!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.602 -5.812 -2.633 1.00 0.00 N ATOM 54 CA CYS A 5 10.444 -6.394 -3.400 1.00 0.00 C ATOM 55 C CYS A 5 10.874 -7.649 -4.155 1.00 0.00 C ATOM 56 O CYS A 5 12.010 -7.791 -4.563 1.00 0.00 O ATOM 57 CB CYS A 5 9.983 -5.311 -4.387 1.00 0.00 C ATOM 58 SG CYS A 5 8.424 -5.830 -5.155 1.00 0.00 S ATOM 0 HA CYS A 5 9.638 -6.683 -2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.848 -4.362 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.743 -5.151 -5.151 1.00 0.00 H new ATOM 63 N TYR A 6 9.955 -8.555 -4.349 1.00 0.00 N ATOM 64 CA TYR A 6 10.275 -9.812 -5.087 1.00 0.00 C ATOM 65 C TYR A 6 9.120 -10.130 -6.038 1.00 0.00 C ATOM 66 O TYR A 6 8.048 -9.556 -5.928 1.00 0.00 O ATOM 67 CB TYR A 6 10.482 -10.897 -4.008 1.00 0.00 C ATOM 68 CG TYR A 6 9.182 -11.325 -3.383 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.431 -12.339 -3.975 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.745 -10.728 -2.201 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.234 -12.758 -3.389 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.544 -11.142 -1.609 1.00 0.00 C ATOM 73 CZ TYR A 6 6.788 -12.159 -2.205 1.00 0.00 C ATOM 74 OH TYR A 6 5.606 -12.569 -1.624 1.00 0.00 O ATOM 0 H TYR A 6 8.990 -8.479 -4.026 1.00 0.00 H new ATOM 0 HA TYR A 6 11.173 -9.739 -5.701 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.972 -11.763 -4.453 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.148 -10.516 -3.234 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.775 -12.802 -4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.332 -9.947 -1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.653 -13.544 -3.849 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.202 -10.678 -0.696 1.00 0.00 H new ATOM 0 HH TYR A 6 5.445 -12.050 -0.808 1.00 0.00 H new ATOM 84 N GLU A 7 9.321 -11.002 -6.992 1.00 0.00 N ATOM 85 CA GLU A 7 8.217 -11.290 -7.952 1.00 0.00 C ATOM 86 C GLU A 7 7.873 -12.778 -7.957 1.00 0.00 C ATOM 87 O GLU A 7 8.714 -13.629 -7.741 1.00 0.00 O ATOM 88 CB GLU A 7 8.774 -10.853 -9.312 1.00 0.00 C ATOM 89 CG GLU A 7 9.715 -11.896 -9.892 1.00 0.00 C ATOM 90 CD GLU A 7 10.548 -11.269 -11.012 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.162 -10.244 -10.763 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.558 -11.824 -12.098 1.00 0.00 O ATOM 0 H GLU A 7 10.187 -11.519 -7.146 1.00 0.00 H new ATOM 0 HA GLU A 7 7.295 -10.769 -7.693 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.950 -10.680 -10.005 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.303 -9.906 -9.202 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.370 -12.284 -9.112 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.144 -12.741 -10.278 1.00 0.00 H new ATOM 99 N GLY A 8 6.633 -13.088 -8.221 1.00 0.00 N ATOM 100 CA GLY A 8 6.213 -14.518 -8.262 1.00 0.00 C ATOM 101 C GLY A 8 4.713 -14.682 -7.980 1.00 0.00 C ATOM 102 O GLY A 8 3.879 -14.193 -8.717 1.00 0.00 O ATOM 0 H GLY A 8 5.892 -12.413 -8.410 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.446 -14.937 -9.241 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.785 -15.086 -7.528 1.00 0.00 H new ATOM 106 N THR A 9 4.363 -15.407 -6.943 1.00 0.00 N ATOM 107 CA THR A 9 2.924 -15.651 -6.647 1.00 0.00 C ATOM 108 C THR A 9 2.699 -15.956 -5.143 1.00 0.00 C ATOM 109 O THR A 9 1.734 -16.602 -4.784 1.00 0.00 O ATOM 110 CB THR A 9 2.635 -16.906 -7.454 1.00 0.00 C ATOM 111 OG1 THR A 9 2.867 -16.645 -8.832 1.00 0.00 O ATOM 112 CG2 THR A 9 1.186 -17.371 -7.254 1.00 0.00 C ATOM 0 H THR A 9 5.017 -15.839 -6.290 1.00 0.00 H new ATOM 0 HA THR A 9 2.294 -14.794 -6.886 1.00 0.00 H new ATOM 0 HB THR A 9 3.298 -17.699 -7.108 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.890 -15.677 -8.982 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.008 -18.271 -7.843 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.016 -17.588 -6.200 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.504 -16.585 -7.577 1.00 0.00 H new ATOM 120 N ASN A 10 3.597 -15.560 -4.265 1.00 0.00 N ATOM 121 CA ASN A 10 3.420 -15.916 -2.809 1.00 0.00 C ATOM 122 C ASN A 10 2.343 -15.095 -2.105 1.00 0.00 C ATOM 123 O ASN A 10 1.907 -15.429 -1.020 1.00 0.00 O ATOM 124 CB ASN A 10 4.784 -15.676 -2.180 1.00 0.00 C ATOM 125 CG ASN A 10 4.815 -16.288 -0.772 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.928 -17.489 -0.632 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.697 -15.523 0.289 1.00 0.00 N ATOM 0 H ASN A 10 4.431 -15.016 -4.485 1.00 0.00 H new ATOM 0 HA ASN A 10 3.079 -16.946 -2.710 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.564 -16.120 -2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.989 -14.607 -2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.701 -15.939 1.220 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.602 -14.513 0.182 1.00 0.00 H new ATOM 134 N CYS A 11 1.891 -14.060 -2.715 1.00 0.00 N ATOM 135 CA CYS A 11 0.806 -13.236 -2.096 1.00 0.00 C ATOM 136 C CYS A 11 -0.354 -13.134 -3.041 1.00 0.00 C ATOM 137 O CYS A 11 -1.121 -12.191 -3.010 1.00 0.00 O ATOM 138 CB CYS A 11 1.414 -11.863 -1.811 1.00 0.00 C ATOM 139 SG CYS A 11 2.418 -11.927 -0.303 1.00 0.00 S ATOM 0 H CYS A 11 2.218 -13.733 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 11 0.431 -13.683 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.029 -11.547 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.622 -11.122 -1.699 1.00 0.00 H new ATOM 144 N GLY A 12 -0.489 -14.098 -3.885 1.00 0.00 N ATOM 145 CA GLY A 12 -1.609 -14.046 -4.836 1.00 0.00 C ATOM 146 C GLY A 12 -1.322 -12.967 -5.880 1.00 0.00 C ATOM 147 O GLY A 12 -2.208 -12.488 -6.560 1.00 0.00 O ATOM 0 H GLY A 12 0.121 -14.912 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.738 -15.014 -5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.539 -13.825 -4.312 1.00 0.00 H new ATOM 151 N LYS A 13 -0.084 -12.569 -5.986 1.00 0.00 N ATOM 152 CA LYS A 13 0.297 -11.504 -6.949 1.00 0.00 C ATOM 153 C LYS A 13 0.605 -12.093 -8.314 1.00 0.00 C ATOM 154 O LYS A 13 1.607 -11.807 -8.934 1.00 0.00 O ATOM 155 CB LYS A 13 1.514 -10.870 -6.319 1.00 0.00 C ATOM 156 CG LYS A 13 2.739 -11.776 -6.486 1.00 0.00 C ATOM 157 CD LYS A 13 3.820 -11.375 -5.490 1.00 0.00 C ATOM 158 CE LYS A 13 5.064 -12.228 -5.719 1.00 0.00 C ATOM 159 NZ LYS A 13 6.201 -11.273 -5.657 1.00 0.00 N ATOM 0 H LYS A 13 0.689 -12.944 -5.437 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.498 -10.780 -7.125 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.706 -9.901 -6.779 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.330 -10.689 -5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.456 -12.817 -6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.123 -11.699 -7.503 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.064 -10.319 -5.607 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.458 -11.508 -4.471 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.157 -13.003 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.024 -12.733 -6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.093 -11.800 -5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.222 -10.702 -6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.085 -10.647 -4.834 1.00 0.00 H new ATOM 173 N VAL A 14 -0.286 -12.895 -8.781 1.00 0.00 N ATOM 174 CA VAL A 14 -0.117 -13.511 -10.127 1.00 0.00 C ATOM 175 C VAL A 14 -0.225 -12.405 -11.185 1.00 0.00 C ATOM 176 O VAL A 14 -1.288 -11.857 -11.405 1.00 0.00 O ATOM 177 CB VAL A 14 -1.270 -14.519 -10.251 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.417 -14.984 -11.706 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.000 -15.739 -9.357 1.00 0.00 C ATOM 0 H VAL A 14 -1.140 -13.161 -8.290 1.00 0.00 H new ATOM 0 HA VAL A 14 0.846 -14.004 -10.264 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.191 -14.030 -9.934 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.238 -15.698 -11.779 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.626 -14.125 -12.343 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.492 -15.460 -12.031 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.822 -16.448 -9.451 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.071 -16.218 -9.666 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.915 -15.418 -8.319 1.00 0.00 H new ATOM 189 N GLY A 15 0.859 -12.063 -11.835 1.00 0.00 N ATOM 190 CA GLY A 15 0.783 -10.979 -12.868 1.00 0.00 C ATOM 191 C GLY A 15 1.329 -9.663 -12.291 1.00 0.00 C ATOM 192 O GLY A 15 1.760 -8.798 -13.027 1.00 0.00 O ATOM 0 H GLY A 15 1.781 -12.478 -11.700 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.357 -11.265 -13.750 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.250 -10.844 -13.190 1.00 0.00 H new ATOM 196 N LYS A 16 1.338 -9.504 -10.985 1.00 0.00 N ATOM 197 CA LYS A 16 1.883 -8.244 -10.399 1.00 0.00 C ATOM 198 C LYS A 16 3.073 -8.596 -9.480 1.00 0.00 C ATOM 199 O LYS A 16 3.813 -9.511 -9.783 1.00 0.00 O ATOM 200 CB LYS A 16 0.732 -7.594 -9.644 1.00 0.00 C ATOM 201 CG LYS A 16 -0.483 -7.415 -10.570 1.00 0.00 C ATOM 202 CD LYS A 16 -1.675 -6.891 -9.760 1.00 0.00 C ATOM 203 CE LYS A 16 -2.455 -8.072 -9.179 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.741 -7.490 -8.703 1.00 0.00 N ATOM 0 H LYS A 16 0.994 -10.187 -10.310 1.00 0.00 H new ATOM 0 HA LYS A 16 2.260 -7.550 -11.150 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.457 -8.209 -8.787 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.045 -6.626 -9.253 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.242 -6.718 -11.373 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.739 -8.365 -11.039 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.326 -6.242 -8.957 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.325 -6.290 -10.396 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.625 -8.841 -9.932 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.908 -8.542 -8.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.331 -8.241 -8.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.548 -6.766 -7.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.243 -7.056 -9.504 1.00 0.00 H new ATOM 218 N TYR A 17 3.300 -7.903 -8.374 1.00 0.00 N ATOM 219 CA TYR A 17 4.477 -8.275 -7.522 1.00 0.00 C ATOM 220 C TYR A 17 4.160 -8.037 -6.028 1.00 0.00 C ATOM 221 O TYR A 17 3.093 -7.546 -5.702 1.00 0.00 O ATOM 222 CB TYR A 17 5.617 -7.385 -8.001 1.00 0.00 C ATOM 223 CG TYR A 17 5.685 -7.395 -9.512 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.911 -6.519 -10.289 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.531 -8.305 -10.131 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.999 -6.571 -11.688 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.624 -8.358 -11.516 1.00 0.00 C ATOM 228 CZ TYR A 17 5.857 -7.492 -12.302 1.00 0.00 C ATOM 229 OH TYR A 17 5.945 -7.545 -13.677 1.00 0.00 O ATOM 0 H TYR A 17 2.737 -7.121 -8.038 1.00 0.00 H new ATOM 0 HA TYR A 17 4.735 -9.330 -7.612 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.469 -6.366 -7.643 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.562 -7.735 -7.584 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.251 -5.809 -9.812 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.123 -8.979 -9.530 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.405 -5.901 -12.292 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.289 -9.068 -11.986 1.00 0.00 H new ATOM 0 HH TYR A 17 6.587 -8.238 -13.937 1.00 0.00 H new ATOM 239 N CYS A 18 5.051 -8.389 -5.104 1.00 0.00 N ATOM 240 CA CYS A 18 4.724 -8.186 -3.659 1.00 0.00 C ATOM 241 C CYS A 18 5.939 -7.658 -2.896 1.00 0.00 C ATOM 242 O CYS A 18 7.058 -7.753 -3.351 1.00 0.00 O ATOM 243 CB CYS A 18 4.345 -9.584 -3.146 1.00 0.00 C ATOM 244 SG CYS A 18 2.793 -10.100 -3.905 1.00 0.00 S ATOM 0 H CYS A 18 5.966 -8.798 -5.295 1.00 0.00 H new ATOM 0 HA CYS A 18 3.926 -7.457 -3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.134 -10.297 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.245 -9.570 -2.061 1.00 0.00 H new ATOM 249 N CYS A 19 5.721 -7.104 -1.736 1.00 0.00 N ATOM 250 CA CYS A 19 6.852 -6.574 -0.934 1.00 0.00 C ATOM 251 C CYS A 19 6.740 -7.021 0.535 1.00 0.00 C ATOM 252 O CYS A 19 5.711 -6.849 1.176 1.00 0.00 O ATOM 253 CB CYS A 19 6.750 -5.052 -1.067 1.00 0.00 C ATOM 254 SG CYS A 19 5.024 -4.544 -0.933 1.00 0.00 S ATOM 0 H CYS A 19 4.801 -6.996 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 19 7.816 -6.945 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.343 -4.569 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.160 -4.733 -2.025 1.00 0.00 H new ATOM 353 N CYS A 26 3.453 -9.077 3.286 1.00 0.00 N ATOM 354 CA CYS A 26 2.778 -9.623 2.059 1.00 0.00 C ATOM 355 C CYS A 26 1.855 -8.551 1.459 1.00 0.00 C ATOM 356 O CYS A 26 0.648 -8.700 1.436 1.00 0.00 O ATOM 357 CB CYS A 26 1.960 -10.837 2.541 1.00 0.00 C ATOM 358 SG CYS A 26 1.051 -11.568 1.151 1.00 0.00 S ATOM 0 HA CYS A 26 3.492 -9.909 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.624 -11.580 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.263 -10.529 3.320 1.00 0.00 H new ATOM 363 N VAL A 27 2.418 -7.470 0.975 1.00 0.00 N ATOM 364 CA VAL A 27 1.574 -6.388 0.377 1.00 0.00 C ATOM 365 C VAL A 27 1.897 -6.289 -1.108 1.00 0.00 C ATOM 366 O VAL A 27 3.016 -6.039 -1.486 1.00 0.00 O ATOM 367 CB VAL A 27 1.989 -5.109 1.100 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.198 -3.929 0.534 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.696 -5.255 2.593 1.00 0.00 C ATOM 0 H VAL A 27 3.422 -7.291 0.968 1.00 0.00 H new ATOM 0 HA VAL A 27 0.505 -6.572 0.481 1.00 0.00 H new ATOM 0 HB VAL A 27 3.055 -4.933 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.492 -3.014 1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.406 -3.829 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.132 -4.102 0.681 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.991 -4.343 3.113 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.630 -5.427 2.739 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.258 -6.099 2.993 1.00 0.00 H new ATOM 379 N CYS A 28 0.938 -6.529 -1.959 1.00 0.00 N ATOM 380 CA CYS A 28 1.244 -6.508 -3.415 1.00 0.00 C ATOM 381 C CYS A 28 0.504 -5.411 -4.167 1.00 0.00 C ATOM 382 O CYS A 28 -0.478 -4.860 -3.712 1.00 0.00 O ATOM 383 CB CYS A 28 0.780 -7.879 -3.906 1.00 0.00 C ATOM 384 SG CYS A 28 1.398 -9.163 -2.799 1.00 0.00 S ATOM 0 H CYS A 28 -0.030 -6.736 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 28 2.301 -6.306 -3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.309 -7.912 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.141 -8.054 -4.919 1.00 0.00 H new ATOM 389 N TYR A 29 0.993 -5.108 -5.341 1.00 0.00 N ATOM 390 CA TYR A 29 0.373 -4.069 -6.187 1.00 0.00 C ATOM 391 C TYR A 29 0.585 -4.436 -7.647 1.00 0.00 C ATOM 392 O TYR A 29 1.289 -5.375 -7.948 1.00 0.00 O ATOM 393 CB TYR A 29 1.147 -2.809 -5.925 1.00 0.00 C ATOM 394 CG TYR A 29 1.022 -2.377 -4.508 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.834 -2.953 -3.546 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.132 -1.365 -4.174 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.760 -2.519 -2.227 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.043 -0.924 -2.858 1.00 0.00 C ATOM 399 CZ TYR A 29 0.862 -1.501 -1.874 1.00 0.00 C ATOM 400 OH TYR A 29 0.784 -1.067 -0.566 1.00 0.00 O ATOM 0 H TYR A 29 1.815 -5.552 -5.750 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.691 -3.964 -5.976 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.198 -2.970 -6.166 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.787 -2.017 -6.581 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.524 -3.738 -3.819 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.491 -0.920 -4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.394 -2.965 -1.475 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.653 -0.141 -2.594 1.00 0.00 H new ATOM 0 HH TYR A 29 0.112 -0.357 -0.497 1.00 0.00 H new ATOM 410 N ASP A 30 0.014 -3.702 -8.559 1.00 0.00 N ATOM 411 CA ASP A 30 0.225 -4.027 -9.991 1.00 0.00 C ATOM 412 C ASP A 30 1.552 -3.464 -10.512 1.00 0.00 C ATOM 413 O ASP A 30 2.263 -4.125 -11.246 1.00 0.00 O ATOM 414 CB ASP A 30 -0.968 -3.431 -10.724 1.00 0.00 C ATOM 415 CG ASP A 30 -0.793 -1.919 -10.896 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.077 -1.198 -9.953 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.378 -1.509 -11.969 1.00 0.00 O ATOM 0 H ASP A 30 -0.585 -2.897 -8.375 1.00 0.00 H new ATOM 0 HA ASP A 30 0.292 -5.103 -10.149 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.075 -3.904 -11.700 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.883 -3.636 -10.168 1.00 0.00 H new ATOM 422 N SER A 31 1.900 -2.264 -10.141 1.00 0.00 N ATOM 423 CA SER A 31 3.198 -1.692 -10.629 1.00 0.00 C ATOM 424 C SER A 31 4.331 -2.242 -9.762 1.00 0.00 C ATOM 425 O SER A 31 4.366 -1.963 -8.586 1.00 0.00 O ATOM 426 CB SER A 31 3.069 -0.183 -10.483 1.00 0.00 C ATOM 427 OG SER A 31 1.762 0.217 -10.877 1.00 0.00 O ATOM 0 H SER A 31 1.354 -1.657 -9.529 1.00 0.00 H new ATOM 0 HA SER A 31 3.417 -1.955 -11.664 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.256 0.111 -9.450 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.816 0.319 -11.098 1.00 0.00 H new ATOM 0 HG SER A 31 1.675 1.189 -10.783 1.00 0.00 H new ATOM 433 N LYS A 32 5.258 -3.020 -10.293 1.00 0.00 N ATOM 434 CA LYS A 32 6.353 -3.535 -9.405 1.00 0.00 C ATOM 435 C LYS A 32 6.907 -2.319 -8.645 1.00 0.00 C ATOM 436 O LYS A 32 7.229 -2.381 -7.473 1.00 0.00 O ATOM 437 CB LYS A 32 7.403 -4.199 -10.339 1.00 0.00 C ATOM 438 CG LYS A 32 8.295 -3.153 -11.025 1.00 0.00 C ATOM 439 CD LYS A 32 9.514 -3.857 -11.653 1.00 0.00 C ATOM 440 CE LYS A 32 9.076 -4.555 -12.955 1.00 0.00 C ATOM 441 NZ LYS A 32 10.277 -5.309 -13.408 1.00 0.00 N ATOM 0 H LYS A 32 5.302 -3.310 -11.270 1.00 0.00 H new ATOM 0 HA LYS A 32 6.032 -4.276 -8.673 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.024 -4.883 -9.760 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.892 -4.794 -11.096 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.730 -2.624 -11.793 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.624 -2.408 -10.301 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.301 -3.132 -11.861 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.928 -4.586 -10.956 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.233 -5.223 -12.781 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.759 -3.830 -13.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.058 -5.812 -14.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.061 -4.646 -13.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.552 -5.996 -12.677 1.00 0.00 H new ATOM 455 N ALA A 33 6.950 -1.188 -9.306 1.00 0.00 N ATOM 456 CA ALA A 33 7.391 0.047 -8.642 1.00 0.00 C ATOM 457 C ALA A 33 6.478 0.332 -7.457 1.00 0.00 C ATOM 458 O ALA A 33 6.945 0.631 -6.395 1.00 0.00 O ATOM 459 CB ALA A 33 7.241 1.145 -9.694 1.00 0.00 C ATOM 0 H ALA A 33 6.693 -1.081 -10.287 1.00 0.00 H new ATOM 0 HA ALA A 33 8.414 -0.020 -8.271 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.552 2.100 -9.270 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.865 0.910 -10.557 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.199 1.209 -10.007 1.00 0.00 H new ATOM 465 N ILE A 34 5.171 0.232 -7.613 1.00 0.00 N ATOM 466 CA ILE A 34 4.295 0.493 -6.458 1.00 0.00 C ATOM 467 C ILE A 34 4.659 -0.447 -5.326 1.00 0.00 C ATOM 468 O ILE A 34 4.485 -0.158 -4.163 1.00 0.00 O ATOM 469 CB ILE A 34 2.911 0.270 -6.987 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.489 1.506 -7.780 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.942 0.060 -5.827 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.979 1.494 -7.925 1.00 0.00 C ATOM 0 H ILE A 34 4.697 -0.016 -8.482 1.00 0.00 H new ATOM 0 HA ILE A 34 4.389 1.497 -6.044 1.00 0.00 H new ATOM 0 HB ILE A 34 2.898 -0.613 -7.626 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.813 2.413 -7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.964 1.506 -8.761 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.937 -0.102 -6.217 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.251 -0.810 -5.248 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.945 0.942 -5.186 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.661 2.371 -8.489 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.671 0.591 -8.453 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.518 1.512 -6.937 1.00 0.00 H new ATOM 484 N CYS A 35 5.201 -1.558 -5.674 1.00 0.00 N ATOM 485 CA CYS A 35 5.637 -2.526 -4.624 1.00 0.00 C ATOM 486 C CYS A 35 6.694 -1.818 -3.792 1.00 0.00 C ATOM 487 O CYS A 35 6.461 -1.464 -2.666 1.00 0.00 O ATOM 488 CB CYS A 35 6.245 -3.737 -5.346 1.00 0.00 C ATOM 489 SG CYS A 35 6.985 -4.852 -4.123 1.00 0.00 S ATOM 0 H CYS A 35 5.368 -1.852 -6.636 1.00 0.00 H new ATOM 0 HA CYS A 35 4.820 -2.859 -3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.476 -4.260 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.000 -3.408 -6.060 1.00 0.00 H new ATOM 494 N ASN A 36 7.844 -1.563 -4.348 1.00 0.00 N ATOM 495 CA ASN A 36 8.889 -0.825 -3.560 1.00 0.00 C ATOM 496 C ASN A 36 8.331 0.515 -3.024 1.00 0.00 C ATOM 497 O ASN A 36 8.439 0.831 -1.855 1.00 0.00 O ATOM 498 CB ASN A 36 10.024 -0.565 -4.566 1.00 0.00 C ATOM 499 CG ASN A 36 10.661 -1.897 -4.968 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.188 -2.563 -5.867 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.723 -2.315 -4.335 1.00 0.00 N ATOM 0 H ASN A 36 8.110 -1.825 -5.297 1.00 0.00 H new ATOM 0 HA ASN A 36 9.222 -1.393 -2.691 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.634 -0.055 -5.447 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.774 0.091 -4.124 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.156 -3.201 -4.595 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.120 -1.756 -3.580 1.00 0.00 H new ATOM 508 N LYS A 37 7.777 1.305 -3.898 1.00 0.00 N ATOM 509 CA LYS A 37 7.235 2.655 -3.542 1.00 0.00 C ATOM 510 C LYS A 37 6.070 2.643 -2.532 1.00 0.00 C ATOM 511 O LYS A 37 6.243 2.949 -1.369 1.00 0.00 O ATOM 512 CB LYS A 37 6.750 3.212 -4.880 1.00 0.00 C ATOM 513 CG LYS A 37 6.496 4.723 -4.773 1.00 0.00 C ATOM 514 CD LYS A 37 5.178 4.982 -4.037 1.00 0.00 C ATOM 515 CE LYS A 37 4.501 6.234 -4.608 1.00 0.00 C ATOM 516 NZ LYS A 37 4.875 7.332 -3.675 1.00 0.00 N ATOM 0 H LYS A 37 7.672 1.065 -4.884 1.00 0.00 H new ATOM 0 HA LYS A 37 8.005 3.245 -3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.493 3.016 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.834 2.704 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.319 5.202 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.459 5.165 -5.769 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.518 4.121 -4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.366 5.113 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.846 6.442 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.419 6.110 -4.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.449 8.223 -3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.528 7.109 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.910 7.431 -3.653 1.00 0.00 H new ATOM 530 N ASN A 38 4.872 2.354 -2.989 1.00 0.00 N ATOM 531 CA ASN A 38 3.684 2.385 -2.119 1.00 0.00 C ATOM 532 C ASN A 38 3.774 1.411 -0.972 1.00 0.00 C ATOM 533 O ASN A 38 3.198 1.622 0.078 1.00 0.00 O ATOM 534 CB ASN A 38 2.575 2.018 -3.062 1.00 0.00 C ATOM 535 CG ASN A 38 2.192 3.237 -3.893 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.646 3.334 -5.104 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.514 4.127 -3.420 1.00 0.00 N flip ATOM 0 H ASN A 38 4.679 2.093 -3.956 1.00 0.00 H new ATOM 0 HA ASN A 38 3.549 3.351 -1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.892 1.205 -3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.711 1.660 -2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.159 4.046 -2.467 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.300 4.955 -3.976 1.00 0.00 H new ATOM 544 N CYS A 39 4.468 0.342 -1.160 1.00 0.00 N ATOM 545 CA CYS A 39 4.562 -0.660 -0.045 1.00 0.00 C ATOM 546 C CYS A 39 4.951 0.014 1.277 1.00 0.00 C ATOM 547 O CYS A 39 4.562 -0.424 2.342 1.00 0.00 O ATOM 548 CB CYS A 39 5.645 -1.645 -0.441 1.00 0.00 C ATOM 549 SG CYS A 39 5.020 -2.707 -1.763 1.00 0.00 S ATOM 0 H CYS A 39 4.972 0.105 -2.015 1.00 0.00 H new ATOM 0 HA CYS A 39 3.598 -1.147 0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.535 -1.112 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.939 -2.247 0.419 1.00 0.00 H new