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= -0.897 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.364 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= -5.34! (180deg=-5.75!) 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 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00123 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.152 K(o=-0.15,f=-0.79) USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.402) USER MOD Single : A 38 ASN : amide:sc= -6.76! K(o=-6.8!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.661 -5.630 -2.900 1.00 0.00 N ATOM 54 CA CYS A 5 10.549 -6.058 -3.821 1.00 0.00 C ATOM 55 C CYS A 5 10.994 -7.252 -4.658 1.00 0.00 C ATOM 56 O CYS A 5 12.094 -7.300 -5.172 1.00 0.00 O ATOM 57 CB CYS A 5 10.233 -4.860 -4.725 1.00 0.00 C ATOM 58 SG CYS A 5 8.703 -5.195 -5.641 1.00 0.00 S ATOM 0 HA CYS A 5 9.667 -6.360 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.123 -3.956 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.056 -4.685 -5.418 1.00 0.00 H new ATOM 63 N TYR A 6 10.129 -8.216 -4.793 1.00 0.00 N ATOM 64 CA TYR A 6 10.462 -9.428 -5.593 1.00 0.00 C ATOM 65 C TYR A 6 9.244 -9.808 -6.435 1.00 0.00 C ATOM 66 O TYR A 6 8.159 -9.293 -6.223 1.00 0.00 O ATOM 67 CB TYR A 6 10.836 -10.513 -4.565 1.00 0.00 C ATOM 68 CG TYR A 6 9.637 -10.956 -3.774 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.809 -11.954 -4.282 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.371 -10.386 -2.531 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.702 -12.385 -3.546 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.261 -10.811 -1.789 1.00 0.00 C ATOM 73 CZ TYR A 6 7.425 -11.813 -2.299 1.00 0.00 C ATOM 74 OH TYR A 6 6.332 -12.237 -1.571 1.00 0.00 O ATOM 0 H TYR A 6 9.196 -8.217 -4.380 1.00 0.00 H new ATOM 0 HA TYR A 6 11.289 -9.280 -6.288 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.271 -11.370 -5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.598 -10.127 -3.888 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.022 -12.395 -5.245 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.020 -9.617 -2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.060 -13.159 -3.939 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.051 -10.368 -0.827 1.00 0.00 H new ATOM 0 HH TYR A 6 6.286 -11.738 -0.729 1.00 0.00 H new ATOM 84 N GLU A 7 9.402 -10.672 -7.401 1.00 0.00 N ATOM 85 CA GLU A 7 8.231 -11.022 -8.251 1.00 0.00 C ATOM 86 C GLU A 7 7.970 -12.525 -8.221 1.00 0.00 C ATOM 87 O GLU A 7 8.873 -13.326 -8.086 1.00 0.00 O ATOM 88 CB GLU A 7 8.631 -10.564 -9.659 1.00 0.00 C ATOM 89 CG GLU A 7 9.569 -11.556 -10.328 1.00 0.00 C ATOM 90 CD GLU A 7 10.253 -10.887 -11.523 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.634 -10.816 -12.572 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.384 -10.457 -11.367 1.00 0.00 O ATOM 0 H GLU A 7 10.276 -11.143 -7.635 1.00 0.00 H new ATOM 0 HA GLU A 7 7.311 -10.548 -7.907 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.736 -10.441 -10.269 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.114 -9.589 -9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.317 -11.903 -9.615 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.012 -12.433 -10.658 1.00 0.00 H new ATOM 99 N GLY A 8 6.730 -12.904 -8.367 1.00 0.00 N ATOM 100 CA GLY A 8 6.397 -14.356 -8.371 1.00 0.00 C ATOM 101 C GLY A 8 4.938 -14.612 -7.969 1.00 0.00 C ATOM 102 O GLY A 8 4.018 -14.204 -8.650 1.00 0.00 O ATOM 0 H GLY A 8 5.936 -12.274 -8.483 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.577 -14.766 -9.365 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.060 -14.882 -7.684 1.00 0.00 H new ATOM 106 N THR A 9 4.720 -15.332 -6.892 1.00 0.00 N ATOM 107 CA THR A 9 3.330 -15.666 -6.483 1.00 0.00 C ATOM 108 C THR A 9 3.237 -15.940 -4.960 1.00 0.00 C ATOM 109 O THR A 9 2.356 -16.650 -4.515 1.00 0.00 O ATOM 110 CB THR A 9 3.076 -16.962 -7.237 1.00 0.00 C ATOM 111 OG1 THR A 9 3.192 -16.727 -8.634 1.00 0.00 O ATOM 112 CG2 THR A 9 1.679 -17.520 -6.923 1.00 0.00 C ATOM 0 H THR A 9 5.450 -15.700 -6.282 1.00 0.00 H new ATOM 0 HA THR A 9 2.624 -14.863 -6.694 1.00 0.00 H new ATOM 0 HB THR A 9 3.817 -17.696 -6.920 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.114 -15.766 -8.812 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.525 -18.447 -7.476 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.598 -17.717 -5.854 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.922 -16.792 -7.216 1.00 0.00 H new ATOM 120 N ASN A 10 4.152 -15.441 -4.156 1.00 0.00 N ATOM 121 CA ASN A 10 4.098 -15.763 -2.682 1.00 0.00 C ATOM 122 C ASN A 10 2.977 -15.031 -1.946 1.00 0.00 C ATOM 123 O ASN A 10 2.603 -15.394 -0.848 1.00 0.00 O ATOM 124 CB ASN A 10 5.462 -15.359 -2.142 1.00 0.00 C ATOM 125 CG ASN A 10 5.637 -15.911 -0.718 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.886 -17.088 -0.547 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.498 -15.122 0.323 1.00 0.00 N ATOM 0 H ASN A 10 4.921 -14.836 -4.445 1.00 0.00 H new ATOM 0 HA ASN A 10 3.879 -16.820 -2.528 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.249 -15.743 -2.791 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.555 -14.273 -2.136 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.599 -15.499 1.266 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.289 -14.133 0.189 1.00 0.00 H new ATOM 134 N CYS A 11 2.418 -14.046 -2.551 1.00 0.00 N ATOM 135 CA CYS A 11 1.280 -13.312 -1.915 1.00 0.00 C ATOM 136 C CYS A 11 0.081 -13.367 -2.810 1.00 0.00 C ATOM 137 O CYS A 11 -0.786 -12.516 -2.767 1.00 0.00 O ATOM 138 CB CYS A 11 1.745 -11.868 -1.716 1.00 0.00 C ATOM 139 SG CYS A 11 2.804 -11.739 -0.249 1.00 0.00 S ATOM 0 H CYS A 11 2.692 -13.701 -3.471 1.00 0.00 H new ATOM 0 HA CYS A 11 0.998 -13.757 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.291 -11.531 -2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.881 -11.213 -1.607 1.00 0.00 H new ATOM 144 N GLY A 12 0.023 -14.358 -3.632 1.00 0.00 N ATOM 145 CA GLY A 12 -1.129 -14.444 -4.539 1.00 0.00 C ATOM 146 C GLY A 12 -1.009 -13.338 -5.586 1.00 0.00 C ATOM 147 O GLY A 12 -1.973 -12.949 -6.216 1.00 0.00 O ATOM 0 H GLY A 12 0.714 -15.103 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.158 -15.421 -5.022 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.059 -14.337 -3.981 1.00 0.00 H new ATOM 151 N LYS A 13 0.176 -12.810 -5.749 1.00 0.00 N ATOM 152 CA LYS A 13 0.394 -11.707 -6.717 1.00 0.00 C ATOM 153 C LYS A 13 0.680 -12.253 -8.103 1.00 0.00 C ATOM 154 O LYS A 13 1.615 -11.870 -8.773 1.00 0.00 O ATOM 155 CB LYS A 13 1.579 -10.959 -6.149 1.00 0.00 C ATOM 156 CG LYS A 13 2.880 -11.724 -6.414 1.00 0.00 C ATOM 157 CD LYS A 13 3.975 -11.226 -5.479 1.00 0.00 C ATOM 158 CE LYS A 13 5.245 -12.051 -5.696 1.00 0.00 C ATOM 159 NZ LYS A 13 6.345 -11.052 -5.773 1.00 0.00 N ATOM 0 H LYS A 13 1.011 -13.104 -5.242 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.478 -11.064 -6.838 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.637 -9.967 -6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.446 -10.818 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.721 -12.792 -6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.186 -11.589 -7.451 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.177 -10.172 -5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.648 -11.308 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.405 -12.752 -4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.182 -12.640 -6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.259 -11.545 -5.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.224 -10.467 -6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.322 -10.444 -4.929 1.00 0.00 H new ATOM 173 N VAL A 14 -0.159 -13.127 -8.534 1.00 0.00 N ATOM 174 CA VAL A 14 -0.008 -13.706 -9.899 1.00 0.00 C ATOM 175 C VAL A 14 -0.272 -12.594 -10.920 1.00 0.00 C ATOM 176 O VAL A 14 -1.387 -12.130 -11.061 1.00 0.00 O ATOM 177 CB VAL A 14 -1.072 -14.813 -9.980 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.248 -15.275 -11.434 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.649 -16.012 -9.119 1.00 0.00 C ATOM 0 H VAL A 14 -0.956 -13.477 -8.002 1.00 0.00 H new ATOM 0 HA VAL A 14 0.984 -14.111 -10.101 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.016 -14.413 -9.611 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.004 -16.059 -11.478 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.564 -14.432 -12.048 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.301 -15.663 -11.810 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.408 -16.791 -9.182 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.302 -16.402 -9.481 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.540 -15.695 -8.082 1.00 0.00 H new ATOM 189 N GLY A 15 0.735 -12.152 -11.631 1.00 0.00 N ATOM 190 CA GLY A 15 0.505 -11.059 -12.630 1.00 0.00 C ATOM 191 C GLY A 15 1.002 -9.717 -12.066 1.00 0.00 C ATOM 192 O GLY A 15 1.315 -8.810 -12.812 1.00 0.00 O ATOM 0 H GLY A 15 1.694 -12.494 -11.566 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.027 -11.288 -13.559 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.556 -10.991 -12.869 1.00 0.00 H new ATOM 196 N LYS A 16 1.102 -9.580 -10.761 1.00 0.00 N ATOM 197 CA LYS A 16 1.607 -8.295 -10.190 1.00 0.00 C ATOM 198 C LYS A 16 2.888 -8.581 -9.377 1.00 0.00 C ATOM 199 O LYS A 16 3.640 -9.467 -9.733 1.00 0.00 O ATOM 200 CB LYS A 16 0.484 -7.740 -9.323 1.00 0.00 C ATOM 201 CG LYS A 16 -0.827 -7.654 -10.124 1.00 0.00 C ATOM 202 CD LYS A 16 -1.875 -6.877 -9.313 1.00 0.00 C ATOM 203 CE LYS A 16 -3.210 -7.628 -9.338 1.00 0.00 C ATOM 204 NZ LYS A 16 -4.084 -6.830 -10.244 1.00 0.00 N ATOM 0 H LYS A 16 0.858 -10.296 -10.077 1.00 0.00 H new ATOM 0 HA LYS A 16 1.870 -7.565 -10.955 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.342 -8.378 -8.450 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.757 -6.751 -8.954 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.650 -7.158 -11.079 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.195 -8.655 -10.348 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.535 -6.755 -8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.002 -5.877 -9.728 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.084 -8.646 -9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.640 -7.702 -8.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.018 -7.282 -10.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.192 -5.868 -9.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.653 -6.782 -11.189 1.00 0.00 H new ATOM 218 N TYR A 17 3.180 -7.859 -8.305 1.00 0.00 N ATOM 219 CA TYR A 17 4.441 -8.159 -7.550 1.00 0.00 C ATOM 220 C TYR A 17 4.238 -7.891 -6.041 1.00 0.00 C ATOM 221 O TYR A 17 3.181 -7.434 -5.641 1.00 0.00 O ATOM 222 CB TYR A 17 5.496 -7.236 -8.148 1.00 0.00 C ATOM 223 CG TYR A 17 5.428 -7.281 -9.659 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.551 -6.459 -10.381 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.248 -8.175 -10.330 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.512 -6.549 -11.780 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.216 -8.266 -11.717 1.00 0.00 C ATOM 228 CZ TYR A 17 5.347 -7.452 -12.448 1.00 0.00 C ATOM 229 OH TYR A 17 5.309 -7.540 -13.825 1.00 0.00 O ATOM 0 H TYR A 17 2.613 -7.097 -7.934 1.00 0.00 H new ATOM 0 HA TYR A 17 4.739 -9.204 -7.636 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.338 -6.216 -7.799 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.488 -7.538 -7.811 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.910 -5.761 -9.863 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.919 -8.808 -9.769 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.837 -5.921 -12.342 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.862 -8.965 -12.228 1.00 0.00 H new ATOM 0 HH TYR A 17 5.952 -8.215 -14.128 1.00 0.00 H new ATOM 239 N CYS A 18 5.213 -8.182 -5.181 1.00 0.00 N ATOM 240 CA CYS A 18 4.988 -7.949 -3.721 1.00 0.00 C ATOM 241 C CYS A 18 6.217 -7.325 -3.055 1.00 0.00 C ATOM 242 O CYS A 18 7.314 -7.382 -3.568 1.00 0.00 O ATOM 243 CB CYS A 18 4.718 -9.346 -3.143 1.00 0.00 C ATOM 244 SG CYS A 18 3.100 -9.919 -3.699 1.00 0.00 S ATOM 0 H CYS A 18 6.126 -8.560 -5.432 1.00 0.00 H new ATOM 0 HA CYS A 18 4.167 -7.254 -3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.493 -10.041 -3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.751 -9.314 -2.054 1.00 0.00 H new ATOM 249 N CYS A 19 6.026 -6.731 -1.907 1.00 0.00 N ATOM 250 CA CYS A 19 7.155 -6.099 -1.182 1.00 0.00 C ATOM 251 C CYS A 19 7.082 -6.423 0.320 1.00 0.00 C ATOM 252 O CYS A 19 6.200 -5.959 1.030 1.00 0.00 O ATOM 253 CB CYS A 19 6.999 -4.594 -1.435 1.00 0.00 C ATOM 254 SG CYS A 19 5.260 -4.123 -1.289 1.00 0.00 S ATOM 0 H CYS A 19 5.123 -6.659 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 19 8.123 -6.465 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.598 -4.032 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.371 -4.343 -2.428 1.00 0.00 H new ATOM 353 N CYS A 26 3.987 -8.814 3.548 1.00 0.00 N ATOM 354 CA CYS A 26 3.385 -9.243 2.235 1.00 0.00 C ATOM 355 C CYS A 26 2.477 -8.136 1.659 1.00 0.00 C ATOM 356 O CYS A 26 1.267 -8.239 1.715 1.00 0.00 O ATOM 357 CB CYS A 26 2.547 -10.499 2.562 1.00 0.00 C ATOM 358 SG CYS A 26 1.538 -10.947 1.123 1.00 0.00 S ATOM 0 HA CYS A 26 4.154 -9.442 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.203 -11.327 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.906 -10.307 3.423 1.00 0.00 H new ATOM 363 N VAL A 27 3.037 -7.079 1.106 1.00 0.00 N ATOM 364 CA VAL A 27 2.163 -5.998 0.538 1.00 0.00 C ATOM 365 C VAL A 27 2.364 -5.952 -0.973 1.00 0.00 C ATOM 366 O VAL A 27 3.437 -5.679 -1.451 1.00 0.00 O ATOM 367 CB VAL A 27 2.650 -4.703 1.183 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.821 -3.535 0.647 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.487 -4.795 2.702 1.00 0.00 C ATOM 0 H VAL A 27 4.041 -6.921 1.025 1.00 0.00 H new ATOM 0 HA VAL A 27 1.103 -6.161 0.733 1.00 0.00 H new ATOM 0 HB VAL A 27 3.702 -4.546 0.944 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.163 -2.606 1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.938 -3.472 -0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.770 -3.693 0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.835 -3.870 3.162 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.436 -4.949 2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.074 -5.632 3.081 1.00 0.00 H new ATOM 379 N CYS A 28 1.348 -6.262 -1.730 1.00 0.00 N ATOM 380 CA CYS A 28 1.530 -6.300 -3.211 1.00 0.00 C ATOM 381 C CYS A 28 0.698 -5.260 -3.951 1.00 0.00 C ATOM 382 O CYS A 28 -0.257 -4.707 -3.440 1.00 0.00 O ATOM 383 CB CYS A 28 1.065 -7.707 -3.598 1.00 0.00 C ATOM 384 SG CYS A 28 1.824 -8.923 -2.501 1.00 0.00 S ATOM 0 H CYS A 28 0.411 -6.488 -1.395 1.00 0.00 H new ATOM 0 HA CYS A 28 2.562 -6.076 -3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.021 -7.772 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.335 -7.918 -4.633 1.00 0.00 H new ATOM 389 N TYR A 29 1.078 -5.008 -5.178 1.00 0.00 N ATOM 390 CA TYR A 29 0.363 -4.027 -6.022 1.00 0.00 C ATOM 391 C TYR A 29 0.459 -4.468 -7.475 1.00 0.00 C ATOM 392 O TYR A 29 1.145 -5.415 -7.783 1.00 0.00 O ATOM 393 CB TYR A 29 1.125 -2.739 -5.896 1.00 0.00 C ATOM 394 CG TYR A 29 1.069 -2.211 -4.507 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.929 -2.722 -3.549 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.193 -1.179 -4.198 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.913 -2.202 -2.259 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.164 -0.652 -2.911 1.00 0.00 C ATOM 399 CZ TYR A 29 1.029 -1.162 -1.932 1.00 0.00 C ATOM 400 OH TYR A 29 1.010 -0.644 -0.652 1.00 0.00 O ATOM 0 H TYR A 29 1.874 -5.456 -5.633 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.681 -3.932 -5.725 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.164 -2.899 -6.185 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.713 -2.001 -6.585 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.610 -3.521 -3.803 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.466 -0.785 -4.957 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.581 -2.599 -1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.521 0.146 -2.667 1.00 0.00 H new ATOM 0 HH TYR A 29 0.341 0.070 -0.598 1.00 0.00 H new ATOM 410 N ASP A 30 -0.193 -3.786 -8.374 1.00 0.00 N ATOM 411 CA ASP A 30 -0.095 -4.186 -9.801 1.00 0.00 C ATOM 412 C ASP A 30 1.174 -3.639 -10.465 1.00 0.00 C ATOM 413 O ASP A 30 1.838 -4.336 -11.207 1.00 0.00 O ATOM 414 CB ASP A 30 -1.357 -3.644 -10.460 1.00 0.00 C ATOM 415 CG ASP A 30 -1.225 -2.141 -10.730 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.464 -1.372 -9.814 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.887 -1.788 -11.848 1.00 0.00 O ATOM 0 H ASP A 30 -0.784 -2.977 -8.184 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.021 -5.268 -9.906 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.540 -4.172 -11.396 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.217 -3.829 -9.817 1.00 0.00 H new ATOM 422 N SER A 31 1.522 -2.410 -10.205 1.00 0.00 N ATOM 423 CA SER A 31 2.764 -1.846 -10.834 1.00 0.00 C ATOM 424 C SER A 31 3.980 -2.304 -10.028 1.00 0.00 C ATOM 425 O SER A 31 4.075 -1.981 -8.866 1.00 0.00 O ATOM 426 CB SER A 31 2.603 -0.334 -10.786 1.00 0.00 C ATOM 427 OG SER A 31 1.259 0.006 -11.103 1.00 0.00 O ATOM 0 H SER A 31 1.012 -1.773 -9.593 1.00 0.00 H new ATOM 0 HA SER A 31 2.908 -2.181 -11.861 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.861 0.039 -9.795 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.286 0.139 -11.492 1.00 0.00 H new ATOM 0 HG SER A 31 1.152 0.980 -11.071 1.00 0.00 H new ATOM 433 N LYS A 32 4.916 -3.050 -10.593 1.00 0.00 N ATOM 434 CA LYS A 32 6.089 -3.468 -9.760 1.00 0.00 C ATOM 435 C LYS A 32 6.639 -2.190 -9.109 1.00 0.00 C ATOM 436 O LYS A 32 7.048 -2.171 -7.963 1.00 0.00 O ATOM 437 CB LYS A 32 7.104 -4.149 -10.725 1.00 0.00 C ATOM 438 CG LYS A 32 7.911 -3.120 -11.534 1.00 0.00 C ATOM 439 CD LYS A 32 9.169 -3.807 -12.107 1.00 0.00 C ATOM 440 CE LYS A 32 8.773 -4.637 -13.343 1.00 0.00 C ATOM 441 NZ LYS A 32 10.065 -5.091 -13.930 1.00 0.00 N ATOM 0 H LYS A 32 4.916 -3.374 -11.560 1.00 0.00 H new ATOM 0 HA LYS A 32 5.850 -4.178 -8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.787 -4.774 -10.150 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.568 -4.808 -11.409 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.302 -2.715 -12.342 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.196 -2.281 -10.899 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.914 -3.060 -12.379 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.623 -4.450 -11.353 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.146 -5.484 -13.066 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.204 -4.039 -14.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.879 -5.664 -14.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.638 -4.263 -14.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.581 -5.664 -13.232 1.00 0.00 H new ATOM 455 N ALA A 33 6.586 -1.098 -9.831 1.00 0.00 N ATOM 456 CA ALA A 33 7.016 0.192 -9.269 1.00 0.00 C ATOM 457 C ALA A 33 6.176 0.510 -8.041 1.00 0.00 C ATOM 458 O ALA A 33 6.702 0.890 -7.032 1.00 0.00 O ATOM 459 CB ALA A 33 6.746 1.219 -10.367 1.00 0.00 C ATOM 0 H ALA A 33 6.257 -1.058 -10.796 1.00 0.00 H new ATOM 0 HA ALA A 33 8.064 0.187 -8.968 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.042 2.209 -10.020 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.319 0.959 -11.257 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.683 1.222 -10.609 1.00 0.00 H new ATOM 465 N ILE A 34 4.864 0.351 -8.099 1.00 0.00 N ATOM 466 CA ILE A 34 4.057 0.647 -6.903 1.00 0.00 C ATOM 467 C ILE A 34 4.531 -0.215 -5.749 1.00 0.00 C ATOM 468 O ILE A 34 4.424 0.132 -4.595 1.00 0.00 O ATOM 469 CB ILE A 34 2.650 0.347 -7.328 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.129 1.519 -8.158 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.764 0.167 -6.098 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.613 1.452 -8.200 1.00 0.00 C ATOM 0 H ILE A 34 4.343 0.034 -8.917 1.00 0.00 H new ATOM 0 HA ILE A 34 4.139 1.675 -6.549 1.00 0.00 H new ATOM 0 HB ILE A 34 2.632 -0.570 -7.917 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.453 2.464 -7.722 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.537 1.477 -9.168 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.744 -0.051 -6.413 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.142 -0.659 -5.495 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.773 1.082 -5.506 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.228 2.284 -8.790 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.303 0.511 -8.654 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.218 1.513 -7.186 1.00 0.00 H new ATOM 484 N CYS A 35 5.087 -1.326 -6.075 1.00 0.00 N ATOM 485 CA CYS A 35 5.627 -2.219 -5.007 1.00 0.00 C ATOM 486 C CYS A 35 6.705 -1.428 -4.280 1.00 0.00 C ATOM 487 O CYS A 35 6.539 -1.052 -3.150 1.00 0.00 O ATOM 488 CB CYS A 35 6.239 -3.441 -5.706 1.00 0.00 C ATOM 489 SG CYS A 35 7.230 -4.383 -4.517 1.00 0.00 S ATOM 0 H CYS A 35 5.198 -1.668 -7.030 1.00 0.00 H new ATOM 0 HA CYS A 35 4.866 -2.548 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.450 -4.071 -6.118 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.861 -3.121 -6.542 1.00 0.00 H new ATOM 494 N ASN A 36 7.791 -1.126 -4.931 1.00 0.00 N ATOM 495 CA ASN A 36 8.847 -0.304 -4.242 1.00 0.00 C ATOM 496 C ASN A 36 8.246 1.020 -3.709 1.00 0.00 C ATOM 497 O ASN A 36 8.405 1.376 -2.559 1.00 0.00 O ATOM 498 CB ASN A 36 9.902 -0.013 -5.330 1.00 0.00 C ATOM 499 CG ASN A 36 10.980 0.917 -4.766 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.786 2.115 -4.691 1.00 0.00 O ATOM 501 ND2 ASN A 36 12.114 0.415 -4.361 1.00 0.00 N ATOM 0 H ASN A 36 8.000 -1.401 -5.891 1.00 0.00 H new ATOM 0 HA ASN A 36 9.272 -0.825 -3.384 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.354 -0.945 -5.671 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.428 0.447 -6.197 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.836 1.027 -3.982 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.278 -0.590 -4.423 1.00 0.00 H new ATOM 508 N LYS A 37 7.601 1.754 -4.569 1.00 0.00 N ATOM 509 CA LYS A 37 7.006 3.083 -4.215 1.00 0.00 C ATOM 510 C LYS A 37 5.897 3.041 -3.145 1.00 0.00 C ATOM 511 O LYS A 37 6.114 3.379 -2.001 1.00 0.00 O ATOM 512 CB LYS A 37 6.431 3.585 -5.537 1.00 0.00 C ATOM 513 CG LYS A 37 6.108 5.083 -5.443 1.00 0.00 C ATOM 514 CD LYS A 37 4.816 5.292 -4.648 1.00 0.00 C ATOM 515 CE LYS A 37 4.142 6.595 -5.094 1.00 0.00 C ATOM 516 NZ LYS A 37 5.110 7.668 -4.741 1.00 0.00 N ATOM 0 H LYS A 37 7.454 1.481 -5.541 1.00 0.00 H new ATOM 0 HA LYS A 37 7.769 3.722 -3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.145 3.410 -6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.528 3.026 -5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.931 5.611 -4.961 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.001 5.504 -6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.141 4.450 -4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.036 5.331 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.935 6.586 -6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.189 6.740 -4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.608 8.575 -4.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.565 7.441 -3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.835 7.739 -5.483 1.00 0.00 H new ATOM 530 N ASN A 38 4.692 2.686 -3.536 1.00 0.00 N ATOM 531 CA ASN A 38 3.549 2.681 -2.607 1.00 0.00 C ATOM 532 C ASN A 38 3.756 1.755 -1.434 1.00 0.00 C ATOM 533 O ASN A 38 3.222 1.968 -0.362 1.00 0.00 O ATOM 534 CB ASN A 38 2.421 2.209 -3.479 1.00 0.00 C ATOM 535 CG ASN A 38 1.921 3.365 -4.339 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.214 4.233 -3.868 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.304 3.431 -5.575 1.00 0.00 N ATOM 0 H ASN A 38 4.464 2.395 -4.487 1.00 0.00 H new ATOM 0 HA ASN A 38 3.378 3.656 -2.150 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.757 1.389 -4.114 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.609 1.823 -2.863 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.012 4.215 -6.158 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.898 2.699 -5.965 1.00 0.00 H new ATOM 544 N CYS A 39 4.505 0.723 -1.624 1.00 0.00 N ATOM 545 CA CYS A 39 4.718 -0.233 -0.484 1.00 0.00 C ATOM 546 C CYS A 39 5.151 0.506 0.790 1.00 0.00 C ATOM 547 O CYS A 39 4.922 0.044 1.891 1.00 0.00 O ATOM 548 CB CYS A 39 5.824 -1.181 -0.909 1.00 0.00 C ATOM 549 SG CYS A 39 5.188 -2.310 -2.174 1.00 0.00 S ATOM 0 H CYS A 39 4.979 0.488 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 39 3.790 -0.759 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.671 -0.618 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.186 -1.745 -0.050 1.00 0.00 H new