USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 148 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 10 CYS SG : rot 94:sc= -1.45 USER MOD Set 1.2: A 12 CYS SG : rot 135:sc= -0.535 USER MOD Set 1.3: A 18 CYS SG : rot 130:sc= -0.263 USER MOD Set 1.4: A 20 CYS SG : rot 42:sc= 0.915 USER MOD Set 1.5: A 24 CYS SG : rot 145:sc= -0.292 USER MOD Set 1.6: A 26 CYS SG : rot 107:sc= 0.353 USER MOD Set 1.7: A 29 CYS SG : rot 170:sc= 0.206 USER MOD Set 1.8: A 31 CYS SG : rot 108:sc= 0.0922 USER MOD Set 1.9: A 34 CYS SG : rot -139:sc= -0.52 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= 0.483 F(o=-1.5,f=0.48) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0275 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.328 X(o=-0.33,f=-0.015) USER MOD Single : A 30 SER OG : rot -56:sc= 0.00852 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 10 -5.007 -1.064 -1.741 1.00 0.00 N ATOM 28 CA CYS A 10 -4.128 -1.502 -0.669 1.00 0.00 C ATOM 29 C CYS A 10 -4.315 -0.556 0.520 1.00 0.00 C ATOM 30 O CYS A 10 -4.764 0.577 0.352 1.00 0.00 O ATOM 31 CB CYS A 10 -2.669 -1.567 -1.123 1.00 0.00 C ATOM 32 SG CYS A 10 -1.511 -2.257 0.113 1.00 0.00 S ATOM 0 HA CYS A 10 -4.391 -2.517 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.612 -2.169 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.340 -0.562 -1.387 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.361 -3.531 -0.097 1.00 0.00 H new ATOM 37 N GLU A 11 -3.961 -1.058 1.694 1.00 0.00 N ATOM 38 CA GLU A 11 -4.083 -0.272 2.911 1.00 0.00 C ATOM 39 C GLU A 11 -3.536 1.140 2.688 1.00 0.00 C ATOM 40 O GLU A 11 -3.925 2.100 3.347 1.00 0.00 O ATOM 41 CB GLU A 11 -3.373 -0.957 4.079 1.00 0.00 C ATOM 42 CG GLU A 11 -4.246 -2.061 4.680 1.00 0.00 C ATOM 43 CD GLU A 11 -3.966 -3.407 4.008 1.00 0.00 C ATOM 44 OE1 GLU A 11 -4.030 -3.444 2.761 1.00 0.00 O ATOM 45 OE2 GLU A 11 -3.696 -4.371 4.758 1.00 0.00 O ATOM 0 H GLU A 11 -3.590 -1.999 1.829 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.140 -0.195 3.166 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.429 -1.381 3.737 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.133 -0.220 4.846 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.056 -2.138 5.750 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.298 -1.803 4.561 1.00 0.00 H new ATOM 52 N CYS A 12 -2.609 1.241 1.731 1.00 0.00 N ATOM 53 CA CYS A 12 -1.992 2.508 1.392 1.00 0.00 C ATOM 54 C CYS A 12 -3.066 3.517 1.021 1.00 0.00 C ATOM 55 O CYS A 12 -3.135 4.570 1.653 1.00 0.00 O ATOM 56 CB CYS A 12 -1.016 2.303 0.238 1.00 0.00 C ATOM 57 SG CYS A 12 0.429 1.400 0.850 1.00 0.00 S ATOM 0 H CYS A 12 -2.274 0.451 1.180 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.441 2.893 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.495 1.747 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.713 3.265 -0.175 1.00 0.00 H new ATOM 0 HG CYS A 12 0.743 0.462 0.007 1.00 0.00 H new ATOM 62 N SER A 13 -3.871 3.189 0.022 1.00 0.00 N ATOM 63 CA SER A 13 -4.931 4.084 -0.413 1.00 0.00 C ATOM 64 C SER A 13 -6.155 3.922 0.491 1.00 0.00 C ATOM 65 O SER A 13 -6.912 4.871 0.693 1.00 0.00 O ATOM 66 CB SER A 13 -5.309 3.823 -1.871 1.00 0.00 C ATOM 67 OG SER A 13 -5.922 4.960 -2.475 1.00 0.00 O ATOM 0 H SER A 13 -3.811 2.315 -0.500 1.00 0.00 H new ATOM 0 HA SER A 13 -4.566 5.108 -0.340 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.416 3.550 -2.434 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.990 2.974 -1.923 1.00 0.00 H new ATOM 0 HG SER A 13 -6.147 4.754 -3.406 1.00 0.00 H new ATOM 73 N LYS A 14 -6.312 2.714 1.010 1.00 0.00 N ATOM 74 CA LYS A 14 -7.431 2.416 1.887 1.00 0.00 C ATOM 75 C LYS A 14 -7.394 3.357 3.094 1.00 0.00 C ATOM 76 O LYS A 14 -8.335 4.114 3.325 1.00 0.00 O ATOM 77 CB LYS A 14 -7.438 0.933 2.264 1.00 0.00 C ATOM 78 CG LYS A 14 -8.689 0.235 1.726 1.00 0.00 C ATOM 79 CD LYS A 14 -9.679 -0.063 2.854 1.00 0.00 C ATOM 80 CE LYS A 14 -11.073 0.467 2.514 1.00 0.00 C ATOM 81 NZ LYS A 14 -11.808 0.823 3.748 1.00 0.00 N ATOM 0 H LYS A 14 -5.683 1.929 0.840 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.375 2.594 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.547 0.449 1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.398 0.830 3.348 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.167 0.865 0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.407 -0.694 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.727 -1.138 3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.329 0.393 3.780 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.988 1.342 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.629 -0.287 1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.752 1.181 3.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.905 -0.020 4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.284 1.558 4.264 1.00 0.00 H new ATOM 95 N SER A 15 -6.296 3.277 3.831 1.00 0.00 N ATOM 96 CA SER A 15 -6.122 4.110 5.008 1.00 0.00 C ATOM 97 C SER A 15 -6.367 5.578 4.649 1.00 0.00 C ATOM 98 O SER A 15 -7.055 6.292 5.377 1.00 0.00 O ATOM 99 CB SER A 15 -4.725 3.936 5.606 1.00 0.00 C ATOM 100 OG SER A 15 -4.632 4.491 6.916 1.00 0.00 O ATOM 0 H SER A 15 -5.518 2.648 3.635 1.00 0.00 H new ATOM 0 HA SER A 15 -6.849 3.798 5.758 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.476 2.875 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.991 4.413 4.957 1.00 0.00 H new ATOM 0 HG SER A 15 -3.725 4.358 7.264 1.00 0.00 H new ATOM 106 N GLY A 16 -5.789 5.984 3.528 1.00 0.00 N ATOM 107 CA GLY A 16 -5.936 7.353 3.065 1.00 0.00 C ATOM 108 C GLY A 16 -4.579 7.953 2.690 1.00 0.00 C ATOM 109 O GLY A 16 -4.488 8.763 1.769 1.00 0.00 O ATOM 0 H GLY A 16 -5.218 5.389 2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.601 7.379 2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.402 7.956 3.844 1.00 0.00 H new ATOM 113 N THR A 17 -3.559 7.533 3.425 1.00 0.00 N ATOM 114 CA THR A 17 -2.211 8.019 3.181 1.00 0.00 C ATOM 115 C THR A 17 -1.212 6.861 3.216 1.00 0.00 C ATOM 116 O THR A 17 -0.992 6.259 4.266 1.00 0.00 O ATOM 117 CB THR A 17 -1.911 9.113 4.207 1.00 0.00 C ATOM 118 OG1 THR A 17 -2.568 10.267 3.688 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.432 9.505 4.229 1.00 0.00 C ATOM 0 H THR A 17 -3.639 6.862 4.189 1.00 0.00 H new ATOM 0 HA THR A 17 -2.121 8.454 2.185 1.00 0.00 H new ATOM 0 HB THR A 17 -2.212 8.773 5.198 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.426 11.024 4.294 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.273 10.285 4.974 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.172 8.633 4.482 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.139 9.877 3.247 1.00 0.00 H new ATOM 127 N CYS A 18 -0.635 6.583 2.057 1.00 0.00 N ATOM 128 CA CYS A 18 0.335 5.507 1.943 1.00 0.00 C ATOM 129 C CYS A 18 1.338 5.641 3.091 1.00 0.00 C ATOM 130 O CYS A 18 2.260 6.452 3.023 1.00 0.00 O ATOM 131 CB CYS A 18 1.027 5.513 0.577 1.00 0.00 C ATOM 132 SG CYS A 18 2.749 4.896 0.588 1.00 0.00 S ATOM 0 H CYS A 18 -0.820 7.084 1.188 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.173 4.546 2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.442 4.905 -0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.023 6.531 0.188 1.00 0.00 H new ATOM 0 HG CYS A 18 2.898 4.009 -0.351 1.00 0.00 H new ATOM 137 N ASN A 19 1.122 4.832 4.119 1.00 0.00 N ATOM 138 CA ASN A 19 1.995 4.851 5.280 1.00 0.00 C ATOM 139 C ASN A 19 3.070 3.774 5.120 1.00 0.00 C ATOM 140 O ASN A 19 3.677 3.312 6.083 1.00 0.00 O ATOM 141 CB ASN A 19 1.213 4.551 6.560 1.00 0.00 C ATOM 142 CG ASN A 19 1.996 4.998 7.796 1.00 0.00 C ATOM 143 OD1 ASN A 19 1.374 5.919 8.528 1.00 0.00 O flip ATOM 144 ND2 ASN A 19 3.092 4.538 8.070 1.00 0.00 N flip ATOM 0 H ASN A 19 0.356 4.160 4.171 1.00 0.00 H new ATOM 0 HA ASN A 19 2.440 5.843 5.353 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.250 5.061 6.531 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.006 3.483 6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.515 3.833 7.466 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.586 4.858 8.903 1.00 0.00 H new ATOM 151 N CYS A 20 3.293 3.380 3.863 1.00 0.00 N ATOM 152 CA CYS A 20 4.282 2.371 3.539 1.00 0.00 C ATOM 153 C CYS A 20 5.453 3.018 2.814 1.00 0.00 C ATOM 154 O CYS A 20 6.451 2.338 2.577 1.00 0.00 O ATOM 155 CB CYS A 20 3.637 1.291 2.674 1.00 0.00 C ATOM 156 SG CYS A 20 4.468 1.262 1.065 1.00 0.00 S ATOM 0 H CYS A 20 2.794 3.752 3.055 1.00 0.00 H new ATOM 0 HA CYS A 20 4.656 1.909 4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.720 0.319 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.574 1.494 2.546 1.00 0.00 H new ATOM 0 HG CYS A 20 5.752 1.375 1.237 1.00 0.00 H new ATOM 161 N GLY A 21 5.315 4.291 2.479 1.00 0.00 N ATOM 162 CA GLY A 21 6.375 5.001 1.783 1.00 0.00 C ATOM 163 C GLY A 21 7.744 4.657 2.373 1.00 0.00 C ATOM 164 O GLY A 21 8.692 4.386 1.637 1.00 0.00 O ATOM 0 H GLY A 21 4.485 4.850 2.676 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.356 4.743 0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.205 6.075 1.852 1.00 0.00 H new ATOM 168 N GLY A 22 7.805 4.679 3.697 1.00 0.00 N ATOM 169 CA GLY A 22 9.041 4.373 4.395 1.00 0.00 C ATOM 170 C GLY A 22 9.111 2.890 4.764 1.00 0.00 C ATOM 171 O GLY A 22 9.797 2.113 4.103 1.00 0.00 O ATOM 0 H GLY A 22 7.017 4.904 4.304 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.892 4.635 3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.113 4.980 5.298 1.00 0.00 H new ATOM 175 N SER A 23 8.389 2.542 5.819 1.00 0.00 N ATOM 176 CA SER A 23 8.358 1.166 6.284 1.00 0.00 C ATOM 177 C SER A 23 7.133 0.447 5.716 1.00 0.00 C ATOM 178 O SER A 23 6.004 0.733 6.111 1.00 0.00 O ATOM 179 CB SER A 23 8.349 1.101 7.814 1.00 0.00 C ATOM 180 OG SER A 23 8.370 2.399 8.402 1.00 0.00 O ATOM 0 H SER A 23 7.821 3.190 6.365 1.00 0.00 H new ATOM 0 HA SER A 23 9.260 0.667 5.931 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.461 0.565 8.149 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.213 0.533 8.158 1.00 0.00 H new ATOM 0 HG SER A 23 8.362 2.316 9.378 1.00 0.00 H new ATOM 186 N CYS A 24 7.397 -0.470 4.798 1.00 0.00 N ATOM 187 CA CYS A 24 6.330 -1.232 4.171 1.00 0.00 C ATOM 188 C CYS A 24 6.033 -2.452 5.045 1.00 0.00 C ATOM 189 O CYS A 24 6.852 -2.837 5.878 1.00 0.00 O ATOM 190 CB CYS A 24 6.685 -1.627 2.737 1.00 0.00 C ATOM 191 SG CYS A 24 5.339 -2.457 1.814 1.00 0.00 S ATOM 0 H CYS A 24 8.335 -0.703 4.473 1.00 0.00 H new ATOM 0 HA CYS A 24 5.434 -0.615 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.982 -0.731 2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.551 -2.288 2.761 1.00 0.00 H new ATOM 0 HG CYS A 24 5.386 -2.101 0.565 1.00 0.00 H new ATOM 196 N THR A 25 4.862 -3.027 4.822 1.00 0.00 N ATOM 197 CA THR A 25 4.447 -4.197 5.580 1.00 0.00 C ATOM 198 C THR A 25 3.317 -4.929 4.853 1.00 0.00 C ATOM 199 O THR A 25 3.307 -6.158 4.792 1.00 0.00 O ATOM 200 CB THR A 25 4.067 -3.738 6.988 1.00 0.00 C ATOM 201 OG1 THR A 25 3.990 -4.947 7.738 1.00 0.00 O ATOM 202 CG2 THR A 25 2.649 -3.168 7.056 1.00 0.00 C ATOM 0 H THR A 25 4.187 -2.706 4.128 1.00 0.00 H new ATOM 0 HA THR A 25 5.258 -4.920 5.667 1.00 0.00 H new ATOM 0 HB THR A 25 4.778 -2.985 7.328 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.750 -4.742 8.666 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.430 -2.857 8.078 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.570 -2.308 6.391 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.935 -3.932 6.748 1.00 0.00 H new ATOM 210 N CYS A 26 2.393 -4.144 4.320 1.00 0.00 N ATOM 211 CA CYS A 26 1.261 -4.702 3.599 1.00 0.00 C ATOM 212 C CYS A 26 1.789 -5.730 2.597 1.00 0.00 C ATOM 213 O CYS A 26 2.778 -5.481 1.909 1.00 0.00 O ATOM 214 CB CYS A 26 0.433 -3.613 2.915 1.00 0.00 C ATOM 215 SG CYS A 26 1.228 -1.965 2.857 1.00 0.00 S ATOM 0 H CYS A 26 2.405 -3.125 4.373 1.00 0.00 H new ATOM 0 HA CYS A 26 0.587 -5.193 4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.213 -3.930 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.521 -3.522 3.434 1.00 0.00 H new ATOM 0 HG CYS A 26 1.625 -1.717 1.644 1.00 0.00 H new ATOM 220 N THR A 27 1.106 -6.865 2.547 1.00 0.00 N ATOM 221 CA THR A 27 1.495 -7.932 1.640 1.00 0.00 C ATOM 222 C THR A 27 0.953 -7.661 0.235 1.00 0.00 C ATOM 223 O THR A 27 1.689 -7.750 -0.746 1.00 0.00 O ATOM 224 CB THR A 27 1.009 -9.256 2.233 1.00 0.00 C ATOM 225 OG1 THR A 27 2.203 -9.894 2.682 1.00 0.00 O ATOM 226 CG2 THR A 27 0.457 -10.207 1.171 1.00 0.00 C ATOM 0 H THR A 27 0.287 -7.069 3.119 1.00 0.00 H new ATOM 0 HA THR A 27 2.578 -7.985 1.532 1.00 0.00 H new ATOM 0 HB THR A 27 0.238 -9.058 2.978 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.980 -10.760 3.083 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.126 -11.131 1.646 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.386 -9.737 0.665 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.237 -10.432 0.444 1.00 0.00 H new ATOM 234 N ASN A 28 -0.331 -7.338 0.183 1.00 0.00 N ATOM 235 CA ASN A 28 -0.980 -7.054 -1.086 1.00 0.00 C ATOM 236 C ASN A 28 -0.738 -5.591 -1.462 1.00 0.00 C ATOM 237 O ASN A 28 -1.663 -4.812 -1.677 1.00 0.00 O ATOM 238 CB ASN A 28 -2.492 -7.273 -0.992 1.00 0.00 C ATOM 239 CG ASN A 28 -2.832 -8.764 -1.009 1.00 0.00 C ATOM 240 OD1 ASN A 28 -3.071 -9.361 -2.046 1.00 0.00 O ATOM 241 ND2 ASN A 28 -2.840 -9.331 0.193 1.00 0.00 N ATOM 0 H ASN A 28 -0.939 -7.267 0.999 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.563 -7.726 -1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.872 -6.820 -0.076 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.988 -6.774 -1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.055 -10.324 0.287 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.631 -8.774 1.021 1.00 0.00 H new ATOM 248 N CYS A 29 0.548 -5.233 -1.537 1.00 0.00 N ATOM 249 CA CYS A 29 0.950 -3.886 -1.884 1.00 0.00 C ATOM 250 C CYS A 29 1.249 -3.810 -3.374 1.00 0.00 C ATOM 251 O CYS A 29 1.246 -4.850 -4.032 1.00 0.00 O ATOM 252 CB CYS A 29 2.176 -3.495 -1.064 1.00 0.00 C ATOM 253 SG CYS A 29 2.212 -1.694 -0.896 1.00 0.00 S ATOM 0 H CYS A 29 1.325 -5.869 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 29 0.143 -3.189 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.139 -3.965 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.085 -3.847 -1.552 1.00 0.00 H new ATOM 0 HG CYS A 29 3.120 -1.357 -0.029 1.00 0.00 H new ATOM 258 N SER A 30 1.496 -2.607 -3.873 1.00 0.00 N ATOM 259 CA SER A 30 1.791 -2.428 -5.284 1.00 0.00 C ATOM 260 C SER A 30 2.155 -0.967 -5.560 1.00 0.00 C ATOM 261 O SER A 30 1.842 -0.438 -6.625 1.00 0.00 O ATOM 262 CB SER A 30 0.606 -2.854 -6.153 1.00 0.00 C ATOM 263 OG SER A 30 1.006 -3.164 -7.485 1.00 0.00 O ATOM 0 H SER A 30 1.498 -1.747 -3.325 1.00 0.00 H new ATOM 0 HA SER A 30 2.640 -3.062 -5.540 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.124 -3.724 -5.707 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.135 -2.055 -6.173 1.00 0.00 H new ATOM 0 HG SER A 30 1.474 -2.396 -7.873 1.00 0.00 H new ATOM 269 N CYS A 31 2.809 -0.358 -4.583 1.00 0.00 N ATOM 270 CA CYS A 31 3.219 1.029 -4.708 1.00 0.00 C ATOM 271 C CYS A 31 4.321 1.112 -5.767 1.00 0.00 C ATOM 272 O CYS A 31 4.037 1.132 -6.963 1.00 0.00 O ATOM 273 CB CYS A 31 3.673 1.608 -3.366 1.00 0.00 C ATOM 274 SG CYS A 31 2.348 2.410 -2.389 1.00 0.00 S ATOM 0 H CYS A 31 3.065 -0.800 -3.700 1.00 0.00 H new ATOM 0 HA CYS A 31 2.369 1.635 -5.022 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.111 0.807 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.462 2.337 -3.549 1.00 0.00 H new ATOM 0 HG CYS A 31 2.054 1.667 -1.364 1.00 0.00 H new ATOM 279 N LYS A 32 5.555 1.157 -5.287 1.00 0.00 N ATOM 280 CA LYS A 32 6.700 1.237 -6.178 1.00 0.00 C ATOM 281 C LYS A 32 7.944 1.615 -5.370 1.00 0.00 C ATOM 282 O LYS A 32 9.057 1.219 -5.713 1.00 0.00 O ATOM 283 CB LYS A 32 6.411 2.188 -7.341 1.00 0.00 C ATOM 284 CG LYS A 32 6.258 1.418 -8.654 1.00 0.00 C ATOM 285 CD LYS A 32 5.908 2.361 -9.806 1.00 0.00 C ATOM 286 CE LYS A 32 4.398 2.607 -9.872 1.00 0.00 C ATOM 287 NZ LYS A 32 4.116 3.930 -10.475 1.00 0.00 N ATOM 0 H LYS A 32 5.787 1.140 -4.294 1.00 0.00 H new ATOM 0 HA LYS A 32 6.896 0.266 -6.633 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.500 2.751 -7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.220 2.913 -7.432 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.185 0.890 -8.880 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.479 0.663 -8.548 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.430 3.309 -9.676 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.252 1.934 -10.748 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.921 1.823 -10.460 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.971 2.558 -8.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.088 4.082 -10.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.555 4.675 -9.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.506 3.963 -11.438 1.00 0.00 H new ATOM 301 N SER A 33 7.713 2.378 -4.311 1.00 0.00 N ATOM 302 CA SER A 33 8.801 2.814 -3.452 1.00 0.00 C ATOM 303 C SER A 33 9.090 1.749 -2.393 1.00 0.00 C ATOM 304 O SER A 33 9.775 2.017 -1.407 1.00 0.00 O ATOM 305 CB SER A 33 8.472 4.150 -2.783 1.00 0.00 C ATOM 306 OG SER A 33 9.402 5.169 -3.140 1.00 0.00 O ATOM 0 H SER A 33 6.789 2.705 -4.029 1.00 0.00 H new ATOM 0 HA SER A 33 9.688 2.955 -4.069 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.467 4.460 -3.068 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.471 4.023 -1.700 1.00 0.00 H new ATOM 0 HG SER A 33 9.157 6.007 -2.694 1.00 0.00 H new ATOM 312 N CYS A 34 8.554 0.560 -2.632 1.00 0.00 N ATOM 313 CA CYS A 34 8.746 -0.547 -1.712 1.00 0.00 C ATOM 314 C CYS A 34 9.116 -1.788 -2.526 1.00 0.00 C ATOM 315 O CYS A 34 10.109 -2.453 -2.235 1.00 0.00 O ATOM 316 CB CYS A 34 7.510 -0.781 -0.843 1.00 0.00 C ATOM 317 SG CYS A 34 5.958 -1.059 -1.773 1.00 0.00 S ATOM 0 H CYS A 34 7.987 0.340 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 34 9.555 -0.313 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.692 -1.643 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.375 0.080 -0.188 1.00 0.00 H new ATOM 0 HG CYS A 34 4.983 -0.426 -1.190 1.00 0.00 H new ATOM 322 N LYS A 35 8.296 -2.066 -3.529 1.00 0.00 N ATOM 323 CA LYS A 35 8.523 -3.217 -4.387 1.00 0.00 C ATOM 324 C LYS A 35 9.326 -2.780 -5.614 1.00 0.00 C ATOM 325 O LYS A 35 8.921 -3.037 -6.748 1.00 0.00 O ATOM 326 CB LYS A 35 7.199 -3.900 -4.727 1.00 0.00 C ATOM 327 CG LYS A 35 6.966 -5.120 -3.833 1.00 0.00 C ATOM 328 CD LYS A 35 5.741 -5.911 -4.293 1.00 0.00 C ATOM 329 CE LYS A 35 5.697 -7.290 -3.630 1.00 0.00 C ATOM 330 NZ LYS A 35 4.895 -8.230 -4.444 1.00 0.00 N ATOM 0 H LYS A 35 7.472 -1.513 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 35 9.117 -3.970 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.379 -3.193 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.202 -4.206 -5.773 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.846 -5.763 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.829 -4.798 -2.801 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.834 -5.358 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.764 -6.025 -5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.710 -7.675 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.268 -7.207 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.875 -9.161 -3.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.924 -7.868 -4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.321 -8.323 -5.388 1.00 0.00 H new