USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Set 1.1: A 7 THR OG1 : rot 98:sc= 0.579 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.499 USER MOD Single : A 1 CYS N :NH3+ -149:sc= 0 (180deg=-0.257) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 153:sc= 0.82 USER MOD Single : A 13 ASN : amide:sc= -0.462 K(o=-0.46,f=-1.7) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 130:sc= -0.763 USER MOD Single : A 26 ASN : amide:sc= -2.54! K(o=-2.5!,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.762 3.391 -2.800 1.00 0.00 N ATOM 2 CA CYS A 1 5.197 2.010 -2.854 1.00 0.00 C ATOM 3 C CYS A 1 5.192 1.550 -4.293 1.00 0.00 C ATOM 4 O CYS A 1 6.133 0.915 -4.763 1.00 0.00 O ATOM 5 CB CYS A 1 4.290 1.109 -2.007 1.00 0.00 C ATOM 6 SG CYS A 1 4.322 1.477 -0.224 1.00 0.00 S ATOM 0 H3 CYS A 1 5.226 3.870 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 1 6.205 1.941 -2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.266 1.203 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.586 0.071 -2.157 1.00 0.00 H new ATOM 11 N GLY A 2 4.120 1.894 -4.985 1.00 0.00 N ATOM 12 CA GLY A 2 3.975 1.516 -6.371 1.00 0.00 C ATOM 13 C GLY A 2 3.094 0.300 -6.507 1.00 0.00 C ATOM 14 O GLY A 2 2.525 0.041 -7.567 1.00 0.00 O ATOM 0 H GLY A 2 3.341 2.433 -4.607 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.548 2.345 -6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.955 1.310 -6.800 1.00 0.00 H new ATOM 18 N GLU A 3 2.983 -0.444 -5.419 1.00 0.00 N ATOM 19 CA GLU A 3 2.171 -1.647 -5.395 1.00 0.00 C ATOM 20 C GLU A 3 0.736 -1.338 -5.005 1.00 0.00 C ATOM 21 O GLU A 3 0.414 -0.235 -4.556 1.00 0.00 O ATOM 22 CB GLU A 3 2.738 -2.683 -4.429 1.00 0.00 C ATOM 23 CG GLU A 3 4.116 -3.187 -4.805 1.00 0.00 C ATOM 24 CD GLU A 3 5.224 -2.348 -4.198 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.906 -1.346 -3.524 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.409 -2.706 -4.366 1.00 0.00 O ATOM 0 H GLU A 3 3.449 -0.233 -4.536 1.00 0.00 H new ATOM 0 HA GLU A 3 2.187 -2.056 -6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.781 -2.248 -3.430 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.054 -3.530 -4.378 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.224 -4.220 -4.475 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.216 -3.186 -5.890 1.00 0.00 H new ATOM 33 N THR A 4 -0.112 -2.335 -5.172 1.00 0.00 N ATOM 34 CA THR A 4 -1.519 -2.218 -4.845 1.00 0.00 C ATOM 35 C THR A 4 -1.934 -3.322 -3.877 1.00 0.00 C ATOM 36 O THR A 4 -1.205 -4.296 -3.685 1.00 0.00 O ATOM 37 CB THR A 4 -2.392 -2.279 -6.113 1.00 0.00 C ATOM 38 OG1 THR A 4 -1.940 -3.335 -6.971 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.352 -0.955 -6.866 1.00 0.00 C ATOM 0 H THR A 4 0.156 -3.249 -5.538 1.00 0.00 H new ATOM 0 HA THR A 4 -1.671 -1.249 -4.369 1.00 0.00 H new ATOM 0 HB THR A 4 -3.420 -2.474 -5.808 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.502 -3.368 -7.773 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.976 -1.024 -7.757 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.726 -0.159 -6.222 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.326 -0.734 -7.158 1.00 0.00 H new ATOM 47 N CYS A 5 -3.091 -3.159 -3.256 1.00 0.00 N ATOM 48 CA CYS A 5 -3.581 -4.136 -2.295 1.00 0.00 C ATOM 49 C CYS A 5 -5.096 -4.232 -2.325 1.00 0.00 C ATOM 50 O CYS A 5 -5.762 -3.902 -1.353 1.00 0.00 O ATOM 51 CB CYS A 5 -3.118 -3.770 -0.887 1.00 0.00 C ATOM 52 SG CYS A 5 -3.388 -2.023 -0.452 1.00 0.00 S ATOM 0 H CYS A 5 -3.709 -2.360 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.171 -5.107 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.643 -4.399 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.056 -3.997 -0.794 1.00 0.00 H new ATOM 57 N PHE A 6 -5.639 -4.701 -3.439 1.00 0.00 N ATOM 58 CA PHE A 6 -7.087 -4.852 -3.582 1.00 0.00 C ATOM 59 C PHE A 6 -7.648 -5.780 -2.505 1.00 0.00 C ATOM 60 O PHE A 6 -8.819 -5.703 -2.149 1.00 0.00 O ATOM 61 CB PHE A 6 -7.445 -5.391 -4.966 1.00 0.00 C ATOM 62 CG PHE A 6 -7.233 -4.404 -6.084 1.00 0.00 C ATOM 63 CD1 PHE A 6 -5.976 -3.881 -6.347 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.298 -4.004 -6.875 1.00 0.00 C ATOM 65 CE1 PHE A 6 -5.786 -2.979 -7.376 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.114 -3.102 -7.905 1.00 0.00 C ATOM 67 CZ PHE A 6 -6.856 -2.588 -8.156 1.00 0.00 C ATOM 0 H PHE A 6 -5.102 -4.984 -4.259 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.534 -3.865 -3.463 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.847 -6.281 -5.163 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.490 -5.702 -4.964 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.135 -4.183 -5.740 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.284 -4.402 -6.684 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.801 -2.580 -7.570 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.953 -2.799 -8.514 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.710 -1.882 -8.960 1.00 0.00 H new ATOM 77 N THR A 7 -6.797 -6.652 -1.991 1.00 0.00 N ATOM 78 CA THR A 7 -7.184 -7.599 -0.960 1.00 0.00 C ATOM 79 C THR A 7 -7.017 -7.018 0.441 1.00 0.00 C ATOM 80 O THR A 7 -7.244 -7.701 1.440 1.00 0.00 O ATOM 81 CB THR A 7 -6.325 -8.858 -1.071 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.957 -8.482 -1.294 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.813 -9.740 -2.206 1.00 0.00 C ATOM 0 H THR A 7 -5.820 -6.723 -2.276 1.00 0.00 H new ATOM 0 HA THR A 7 -8.237 -7.834 -1.112 1.00 0.00 H new ATOM 0 HB THR A 7 -6.402 -9.423 -0.142 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.468 -8.508 -0.445 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.188 -10.631 -2.269 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.846 -10.033 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.755 -9.190 -3.145 1.00 0.00 H new ATOM 91 N GLY A 8 -6.600 -5.764 0.506 1.00 0.00 N ATOM 92 CA GLY A 8 -6.386 -5.111 1.784 1.00 0.00 C ATOM 93 C GLY A 8 -5.143 -5.634 2.465 1.00 0.00 C ATOM 94 O GLY A 8 -5.043 -5.649 3.690 1.00 0.00 O ATOM 0 H GLY A 8 -6.404 -5.181 -0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.296 -4.035 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.251 -5.273 2.427 1.00 0.00 H new ATOM 98 N THR A 9 -4.193 -6.060 1.651 1.00 0.00 N ATOM 99 CA THR A 9 -2.935 -6.597 2.129 1.00 0.00 C ATOM 100 C THR A 9 -1.850 -6.316 1.105 1.00 0.00 C ATOM 101 O THR A 9 -2.045 -6.549 -0.086 1.00 0.00 O ATOM 102 CB THR A 9 -3.035 -8.117 2.370 1.00 0.00 C ATOM 103 OG1 THR A 9 -4.020 -8.684 1.492 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.394 -8.424 3.816 1.00 0.00 C ATOM 0 H THR A 9 -4.275 -6.042 0.634 1.00 0.00 H new ATOM 0 HA THR A 9 -2.691 -6.117 3.077 1.00 0.00 H new ATOM 0 HB THR A 9 -2.061 -8.559 2.162 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.079 -9.650 1.647 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.457 -9.503 3.954 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.627 -8.018 4.475 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.356 -7.971 4.056 1.00 0.00 H new ATOM 112 N CYS A 10 -0.722 -5.800 1.556 1.00 0.00 N ATOM 113 CA CYS A 10 0.359 -5.487 0.646 1.00 0.00 C ATOM 114 C CYS A 10 1.209 -6.701 0.386 1.00 0.00 C ATOM 115 O CYS A 10 1.484 -7.504 1.276 1.00 0.00 O ATOM 116 CB CYS A 10 1.224 -4.344 1.162 1.00 0.00 C ATOM 117 SG CYS A 10 1.978 -3.371 -0.177 1.00 0.00 S ATOM 0 H CYS A 10 -0.533 -5.591 2.536 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.096 -5.165 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.617 -3.687 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.011 -4.749 1.799 1.00 0.00 H new ATOM 122 N TYR A 11 1.606 -6.807 -0.855 1.00 0.00 N ATOM 123 CA TYR A 11 2.431 -7.898 -1.324 1.00 0.00 C ATOM 124 C TYR A 11 3.899 -7.534 -1.164 1.00 0.00 C ATOM 125 O TYR A 11 4.764 -8.401 -1.059 1.00 0.00 O ATOM 126 CB TYR A 11 2.106 -8.177 -2.789 1.00 0.00 C ATOM 127 CG TYR A 11 0.842 -8.985 -3.002 1.00 0.00 C ATOM 128 CD1 TYR A 11 -0.370 -8.587 -2.446 1.00 0.00 C ATOM 129 CD2 TYR A 11 0.859 -10.144 -3.768 1.00 0.00 C ATOM 130 CE1 TYR A 11 -1.523 -9.320 -2.646 1.00 0.00 C ATOM 131 CE2 TYR A 11 -0.290 -10.882 -3.973 1.00 0.00 C ATOM 132 CZ TYR A 11 -1.478 -10.467 -3.410 1.00 0.00 C ATOM 133 OH TYR A 11 -2.626 -11.200 -3.613 1.00 0.00 O ATOM 0 H TYR A 11 1.364 -6.132 -1.580 1.00 0.00 H new ATOM 0 HA TYR A 11 2.230 -8.795 -0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.010 -7.227 -3.315 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.944 -8.708 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.410 -7.689 -1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.787 -10.474 -4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.455 -8.997 -2.206 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.258 -11.780 -4.572 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.423 -11.977 -4.174 1.00 0.00 H new ATOM 143 N THR A 12 4.161 -6.236 -1.146 1.00 0.00 N ATOM 144 CA THR A 12 5.513 -5.728 -0.996 1.00 0.00 C ATOM 145 C THR A 12 5.834 -5.507 0.477 1.00 0.00 C ATOM 146 O THR A 12 4.936 -5.480 1.325 1.00 0.00 O ATOM 147 CB THR A 12 5.710 -4.411 -1.773 1.00 0.00 C ATOM 148 OG1 THR A 12 7.090 -4.217 -2.102 1.00 0.00 O ATOM 149 CG2 THR A 12 5.213 -3.216 -0.971 1.00 0.00 C ATOM 0 H THR A 12 3.448 -5.512 -1.234 1.00 0.00 H new ATOM 0 HA THR A 12 6.193 -6.473 -1.409 1.00 0.00 H new ATOM 0 HB THR A 12 5.126 -4.487 -2.690 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.159 -3.666 -2.910 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.366 -2.303 -1.546 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.151 -3.337 -0.758 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.766 -3.151 -0.034 1.00 0.00 H new ATOM 157 N ASN A 13 7.109 -5.337 0.771 1.00 0.00 N ATOM 158 CA ASN A 13 7.553 -5.108 2.138 1.00 0.00 C ATOM 159 C ASN A 13 7.652 -3.620 2.440 1.00 0.00 C ATOM 160 O ASN A 13 7.802 -2.785 1.541 1.00 0.00 O ATOM 161 CB ASN A 13 8.893 -5.794 2.406 1.00 0.00 C ATOM 162 CG ASN A 13 9.416 -5.537 3.808 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.656 -5.765 4.776 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.575 -5.099 3.939 1.00 0.00 N ATOM 0 H ASN A 13 7.860 -5.353 0.081 1.00 0.00 H new ATOM 0 HA ASN A 13 6.806 -5.544 2.801 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.783 -6.868 2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.627 -5.444 1.680 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.946 -4.909 4.870 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.153 -4.931 3.115 1.00 0.00 H new ATOM 171 N GLY A 14 7.573 -3.314 3.720 1.00 0.00 N ATOM 172 CA GLY A 14 7.659 -1.949 4.187 1.00 0.00 C ATOM 173 C GLY A 14 6.467 -1.105 3.781 1.00 0.00 C ATOM 174 O GLY A 14 6.543 0.122 3.799 1.00 0.00 O ATOM 0 H GLY A 14 7.448 -4.003 4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.744 -1.948 5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.569 -1.494 3.796 1.00 0.00 H new ATOM 178 N CYS A 15 5.359 -1.747 3.433 1.00 0.00 N ATOM 179 CA CYS A 15 4.161 -1.023 3.044 1.00 0.00 C ATOM 180 C CYS A 15 2.933 -1.636 3.686 1.00 0.00 C ATOM 181 O CYS A 15 2.912 -2.814 4.039 1.00 0.00 O ATOM 182 CB CYS A 15 3.976 -1.002 1.525 1.00 0.00 C ATOM 183 SG CYS A 15 5.277 -0.116 0.609 1.00 0.00 S ATOM 0 H CYS A 15 5.267 -2.763 3.413 1.00 0.00 H new ATOM 0 HA CYS A 15 4.284 0.003 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.933 -2.030 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.014 -0.543 1.297 1.00 0.00 H new ATOM 188 N THR A 16 1.914 -0.821 3.822 1.00 0.00 N ATOM 189 CA THR A 16 0.659 -1.239 4.407 1.00 0.00 C ATOM 190 C THR A 16 -0.491 -0.716 3.564 1.00 0.00 C ATOM 191 O THR A 16 -0.355 0.294 2.877 1.00 0.00 O ATOM 192 CB THR A 16 0.532 -0.771 5.874 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.754 -1.118 6.404 1.00 0.00 O ATOM 194 CG2 THR A 16 0.757 0.728 5.998 1.00 0.00 C ATOM 0 H THR A 16 1.931 0.156 3.529 1.00 0.00 H new ATOM 0 HA THR A 16 0.626 -2.328 4.419 1.00 0.00 H new ATOM 0 HB THR A 16 1.304 -1.281 6.451 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.817 -0.816 7.334 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.661 1.025 7.042 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.756 0.977 5.641 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.015 1.258 5.400 1.00 0.00 H new ATOM 202 N CYS A 17 -1.601 -1.430 3.585 1.00 0.00 N ATOM 203 CA CYS A 17 -2.765 -1.060 2.791 1.00 0.00 C ATOM 204 C CYS A 17 -3.583 0.030 3.465 1.00 0.00 C ATOM 205 O CYS A 17 -4.736 -0.179 3.835 1.00 0.00 O ATOM 206 CB CYS A 17 -3.636 -2.278 2.541 1.00 0.00 C ATOM 207 SG CYS A 17 -4.711 -2.119 1.082 1.00 0.00 S ATOM 0 H CYS A 17 -1.724 -2.274 4.145 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.404 -0.668 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.997 -3.152 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.255 -2.458 3.420 1.00 0.00 H new ATOM 212 N ASP A 18 -2.982 1.192 3.620 1.00 0.00 N ATOM 213 CA ASP A 18 -3.676 2.319 4.245 1.00 0.00 C ATOM 214 C ASP A 18 -4.658 2.965 3.261 1.00 0.00 C ATOM 215 O ASP A 18 -5.863 2.970 3.506 1.00 0.00 O ATOM 216 CB ASP A 18 -2.691 3.362 4.792 1.00 0.00 C ATOM 217 CG ASP A 18 -1.967 2.903 6.043 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.426 1.812 6.640 1.00 0.00 O ATOM 219 OD2 ASP A 18 -1.001 3.532 6.475 1.00 0.00 O ATOM 0 H ASP A 18 -2.025 1.388 3.328 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.240 1.926 5.091 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.957 3.598 4.021 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.231 4.283 5.010 1.00 0.00 H new ATOM 224 N PRO A 19 -4.179 3.507 2.120 1.00 0.00 N ATOM 225 CA PRO A 19 -5.040 4.124 1.127 1.00 0.00 C ATOM 226 C PRO A 19 -5.472 3.132 0.057 1.00 0.00 C ATOM 227 O PRO A 19 -5.075 3.247 -1.103 1.00 0.00 O ATOM 228 CB PRO A 19 -4.146 5.197 0.532 1.00 0.00 C ATOM 229 CG PRO A 19 -2.758 4.646 0.628 1.00 0.00 C ATOM 230 CD PRO A 19 -2.773 3.563 1.686 1.00 0.00 C ATOM 0 HA PRO A 19 -5.968 4.506 1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.416 5.406 -0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.237 6.134 1.081 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.439 4.240 -0.332 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.051 5.432 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.442 2.606 1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.109 3.806 2.515 1.00 0.00 H new ATOM 238 N TRP A 20 -6.270 2.157 0.467 1.00 0.00 N ATOM 239 CA TRP A 20 -6.772 1.113 -0.426 1.00 0.00 C ATOM 240 C TRP A 20 -7.312 1.719 -1.718 1.00 0.00 C ATOM 241 O TRP A 20 -7.959 2.769 -1.708 1.00 0.00 O ATOM 242 CB TRP A 20 -7.869 0.313 0.280 1.00 0.00 C ATOM 243 CG TRP A 20 -8.351 -0.917 -0.457 1.00 0.00 C ATOM 244 CD1 TRP A 20 -7.965 -2.210 -0.235 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.302 -0.972 -1.534 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.629 -3.056 -1.090 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.449 -2.323 -1.897 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.043 -0.014 -2.226 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.305 -2.737 -2.913 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -10.890 -0.424 -3.237 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.017 -1.775 -3.571 1.00 0.00 C ATOM 0 H TRP A 20 -6.591 2.064 1.431 1.00 0.00 H new ATOM 0 HA TRP A 20 -5.948 0.447 -0.681 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.500 0.008 1.259 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.721 0.970 0.452 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.243 -2.521 0.505 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.525 -4.070 -1.117 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.956 1.033 -1.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.403 -3.781 -3.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.464 0.313 -3.779 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.691 -2.064 -4.364 1.00 0.00 H new ATOM 262 N PRO A 21 -7.036 1.065 -2.846 1.00 0.00 N ATOM 263 CA PRO A 21 -6.275 -0.176 -2.881 1.00 0.00 C ATOM 264 C PRO A 21 -4.787 0.057 -3.145 1.00 0.00 C ATOM 265 O PRO A 21 -4.198 -0.563 -4.034 1.00 0.00 O ATOM 266 CB PRO A 21 -6.949 -0.889 -4.049 1.00 0.00 C ATOM 267 CG PRO A 21 -7.298 0.205 -5.011 1.00 0.00 C ATOM 268 CD PRO A 21 -7.458 1.470 -4.196 1.00 0.00 C ATOM 0 HA PRO A 21 -6.284 -0.728 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.281 -1.620 -4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.838 -1.429 -3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.516 0.325 -5.761 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.219 -0.029 -5.545 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.839 2.279 -4.584 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.488 1.825 -4.205 1.00 0.00 H new ATOM 276 N VAL A 22 -4.193 0.964 -2.381 1.00 0.00 N ATOM 277 CA VAL A 22 -2.777 1.307 -2.544 1.00 0.00 C ATOM 278 C VAL A 22 -1.998 1.125 -1.238 1.00 0.00 C ATOM 279 O VAL A 22 -2.551 1.249 -0.149 1.00 0.00 O ATOM 280 CB VAL A 22 -2.613 2.767 -3.042 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.163 3.077 -3.390 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.513 3.034 -4.241 1.00 0.00 C ATOM 0 H VAL A 22 -4.667 1.479 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.369 0.625 -3.290 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.912 3.426 -2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.084 4.108 -3.735 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.540 2.942 -2.506 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.826 2.404 -4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.381 4.064 -4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.250 2.355 -5.052 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.553 2.875 -3.958 1.00 0.00 H new ATOM 292 N CYS A 23 -0.712 0.822 -1.365 1.00 0.00 N ATOM 293 CA CYS A 23 0.168 0.617 -0.217 1.00 0.00 C ATOM 294 C CYS A 23 0.920 1.897 0.159 1.00 0.00 C ATOM 295 O CYS A 23 1.220 2.736 -0.696 1.00 0.00 O ATOM 296 CB CYS A 23 1.185 -0.476 -0.538 1.00 0.00 C ATOM 297 SG CYS A 23 0.483 -2.138 -0.789 1.00 0.00 S ATOM 0 H CYS A 23 -0.248 0.711 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.456 0.324 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.731 -0.190 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.911 -0.524 0.274 1.00 0.00 H new ATOM 302 N THR A 24 1.237 2.021 1.441 1.00 0.00 N ATOM 303 CA THR A 24 1.974 3.166 1.966 1.00 0.00 C ATOM 304 C THR A 24 3.231 2.719 2.708 1.00 0.00 C ATOM 305 O THR A 24 3.155 1.935 3.655 1.00 0.00 O ATOM 306 CB THR A 24 1.107 3.993 2.935 1.00 0.00 C ATOM 307 OG1 THR A 24 0.230 3.128 3.666 1.00 0.00 O ATOM 308 CG2 THR A 24 0.298 5.043 2.195 1.00 0.00 C ATOM 0 H THR A 24 0.990 1.329 2.149 1.00 0.00 H new ATOM 0 HA THR A 24 2.251 3.780 1.109 1.00 0.00 H new ATOM 0 HB THR A 24 1.773 4.506 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.300 3.325 4.623 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.302 5.609 2.908 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.973 5.720 1.671 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.358 4.555 1.474 1.00 0.00 H new ATOM 316 N ARG A 25 4.377 3.247 2.299 1.00 0.00 N ATOM 317 CA ARG A 25 5.634 2.936 2.950 1.00 0.00 C ATOM 318 C ARG A 25 6.028 4.126 3.803 1.00 0.00 C ATOM 319 O ARG A 25 6.204 5.231 3.292 1.00 0.00 O ATOM 320 CB ARG A 25 6.745 2.573 1.944 1.00 0.00 C ATOM 321 CG ARG A 25 7.017 3.616 0.871 1.00 0.00 C ATOM 322 CD ARG A 25 8.234 3.257 0.014 1.00 0.00 C ATOM 323 NE ARG A 25 7.941 2.269 -1.040 1.00 0.00 N ATOM 324 CZ ARG A 25 7.985 0.935 -0.884 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.364 0.402 0.275 1.00 0.00 N ATOM 326 NH2 ARG A 25 7.669 0.134 -1.902 1.00 0.00 N ATOM 0 H ARG A 25 4.458 3.895 1.515 1.00 0.00 H new ATOM 0 HA ARG A 25 5.503 2.052 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.668 2.394 2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.479 1.635 1.457 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.140 3.714 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.179 4.586 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.623 4.164 -0.448 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.020 2.865 0.660 1.00 0.00 H new ATOM 0 HE ARG A 25 7.685 2.626 -1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.624 1.007 1.054 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.394 -0.612 0.384 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.394 0.534 -2.799 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.702 -0.879 -1.784 1.00 0.00 H new ATOM 340 N ASN A 26 6.106 3.892 5.105 1.00 0.00 N ATOM 341 CA ASN A 26 6.429 4.936 6.081 1.00 0.00 C ATOM 342 C ASN A 26 5.387 6.057 6.006 1.00 0.00 C ATOM 343 O ASN A 26 5.691 7.235 6.164 1.00 0.00 O ATOM 344 CB ASN A 26 7.841 5.489 5.855 1.00 0.00 C ATOM 345 CG ASN A 26 8.427 6.115 7.110 1.00 0.00 C ATOM 346 OD1 ASN A 26 9.536 6.685 7.026 1.00 0.00 O ATOM 347 ND2 ASN A 26 7.792 6.010 8.183 1.00 0.00 N ATOM 0 H ASN A 26 5.948 2.974 5.520 1.00 0.00 H new ATOM 0 HA ASN A 26 6.405 4.497 7.078 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.493 4.684 5.515 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.813 6.234 5.060 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.177 6.400 9.043 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.890 5.535 8.197 1.00 0.00 H new ATOM 354 N GLY A 27 4.142 5.658 5.758 1.00 0.00 N ATOM 355 CA GLY A 27 3.047 6.607 5.664 1.00 0.00 C ATOM 356 C GLY A 27 3.005 7.358 4.343 1.00 0.00 C ATOM 357 O GLY A 27 2.310 8.366 4.221 1.00 0.00 O ATOM 0 H GLY A 27 3.871 4.684 5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.105 6.077 5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.129 7.326 6.479 1.00 0.00 H new ATOM 361 N LEU A 28 3.728 6.869 3.344 1.00 0.00 N ATOM 362 CA LEU A 28 3.747 7.510 2.034 1.00 0.00 C ATOM 363 C LEU A 28 3.308 6.528 0.957 1.00 0.00 C ATOM 364 O LEU A 28 3.864 5.435 0.843 1.00 0.00 O ATOM 365 CB LEU A 28 5.147 8.049 1.694 1.00 0.00 C ATOM 366 CG LEU A 28 5.503 9.427 2.270 1.00 0.00 C ATOM 367 CD1 LEU A 28 4.409 10.439 1.967 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.765 9.349 3.766 1.00 0.00 C ATOM 0 H LEU A 28 4.308 6.033 3.414 1.00 0.00 H new ATOM 0 HA LEU A 28 3.052 8.349 2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.886 7.329 2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.241 8.097 0.609 1.00 0.00 H new ATOM 0 HG LEU A 28 6.421 9.761 1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.683 11.408 2.385 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.287 10.531 0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.471 10.105 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.014 10.341 4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.873 8.981 4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.596 8.669 3.955 1.00 0.00 H new ATOM 380 N PRO A 29 2.306 6.899 0.145 1.00 0.00 N ATOM 381 CA PRO A 29 1.791 6.043 -0.932 1.00 0.00 C ATOM 382 C PRO A 29 2.731 5.989 -2.132 1.00 0.00 C ATOM 383 O PRO A 29 2.306 6.058 -3.284 1.00 0.00 O ATOM 384 CB PRO A 29 0.474 6.713 -1.308 1.00 0.00 C ATOM 385 CG PRO A 29 0.674 8.153 -0.980 1.00 0.00 C ATOM 386 CD PRO A 29 1.591 8.188 0.214 1.00 0.00 C ATOM 0 HA PRO A 29 1.683 5.005 -0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.248 6.576 -2.365 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.359 6.291 -0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.112 8.687 -1.823 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.277 8.637 -0.755 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.280 9.031 0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.033 8.287 1.145 1.00 0.00 H new ATOM 394 N VAL A 30 4.008 5.861 -1.842 1.00 0.00 N ATOM 395 CA VAL A 30 5.031 5.794 -2.865 1.00 0.00 C ATOM 396 C VAL A 30 5.630 4.383 -2.915 1.00 0.00 C ATOM 397 O VAL A 30 6.836 4.184 -3.066 1.00 0.00 O ATOM 398 CB VAL A 30 6.121 6.875 -2.628 1.00 0.00 C ATOM 399 CG1 VAL A 30 6.897 6.617 -1.343 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.058 6.993 -3.824 1.00 0.00 C ATOM 0 H VAL A 30 4.367 5.800 -0.889 1.00 0.00 H new ATOM 0 HA VAL A 30 4.578 6.003 -3.834 1.00 0.00 H new ATOM 0 HB VAL A 30 5.609 7.830 -2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.651 7.393 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.212 6.629 -0.496 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.385 5.644 -1.402 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.808 7.758 -3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.552 6.036 -3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.485 7.269 -4.709 1.00 0.00 H new