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 95:sc= 0.766 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.662 USER MOD Single : A 1 CYS N :NH3+ -154:sc= 0 (180deg=-0.176) 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 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.757 K(o=-0.76,f=-1.8) USER MOD Single : A 16 THR OG1 : rot -108:sc= 0.019 USER MOD Single : A 24 THR OG1 : rot 140:sc= -0.894 USER MOD Single : A 26 ASN : amide:sc= -2.37! K(o=-2.4!,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.942 3.240 -2.729 1.00 0.00 N ATOM 2 CA CYS A 1 5.344 1.848 -2.829 1.00 0.00 C ATOM 3 C CYS A 1 5.349 1.431 -4.282 1.00 0.00 C ATOM 4 O CYS A 1 6.294 0.817 -4.765 1.00 0.00 O ATOM 5 CB CYS A 1 4.398 0.938 -2.039 1.00 0.00 C ATOM 6 SG CYS A 1 4.236 1.377 -0.282 1.00 0.00 S ATOM 0 H3 CYS A 1 5.340 3.655 -1.862 1.00 0.00 H new ATOM 0 HA CYS A 1 6.344 1.749 -2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.412 0.969 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.754 -0.090 -2.114 1.00 0.00 H new ATOM 11 N GLY A 2 4.271 1.777 -4.962 1.00 0.00 N ATOM 12 CA GLY A 2 4.126 1.430 -6.356 1.00 0.00 C ATOM 13 C GLY A 2 3.221 0.232 -6.516 1.00 0.00 C ATOM 14 O GLY A 2 2.686 -0.024 -7.594 1.00 0.00 O ATOM 0 H GLY A 2 3.487 2.297 -4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.717 2.277 -6.906 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.104 1.213 -6.786 1.00 0.00 H new ATOM 18 N GLU A 3 3.051 -0.498 -5.423 1.00 0.00 N ATOM 19 CA GLU A 3 2.209 -1.683 -5.415 1.00 0.00 C ATOM 20 C GLU A 3 0.768 -1.332 -5.086 1.00 0.00 C ATOM 21 O GLU A 3 0.433 -0.175 -4.819 1.00 0.00 O ATOM 22 CB GLU A 3 2.712 -2.713 -4.404 1.00 0.00 C ATOM 23 CG GLU A 3 4.029 -3.371 -4.774 1.00 0.00 C ATOM 24 CD GLU A 3 5.210 -2.425 -4.674 1.00 0.00 C ATOM 25 OE1 GLU A 3 5.283 -1.672 -3.678 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.069 -2.453 -5.573 1.00 0.00 O ATOM 0 H GLU A 3 3.488 -0.288 -4.526 1.00 0.00 H new ATOM 0 HA GLU A 3 2.255 -2.110 -6.417 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.824 -2.227 -3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.954 -3.488 -4.287 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.199 -4.226 -4.120 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.964 -3.756 -5.792 1.00 0.00 H new ATOM 33 N THR A 4 -0.071 -2.351 -5.088 1.00 0.00 N ATOM 34 CA THR A 4 -1.482 -2.200 -4.782 1.00 0.00 C ATOM 35 C THR A 4 -1.929 -3.293 -3.819 1.00 0.00 C ATOM 36 O THR A 4 -1.223 -4.288 -3.631 1.00 0.00 O ATOM 37 CB THR A 4 -2.337 -2.251 -6.064 1.00 0.00 C ATOM 38 OG1 THR A 4 -1.861 -3.288 -6.931 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.308 -0.916 -6.795 1.00 0.00 C ATOM 0 H THR A 4 0.207 -3.309 -5.302 1.00 0.00 H new ATOM 0 HA THR A 4 -1.623 -1.226 -4.314 1.00 0.00 H new ATOM 0 HB THR A 4 -3.367 -2.463 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.411 -3.314 -7.742 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.919 -0.981 -7.695 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.702 -0.136 -6.144 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.281 -0.674 -7.070 1.00 0.00 H new ATOM 47 N CYS A 5 -3.079 -3.105 -3.193 1.00 0.00 N ATOM 48 CA CYS A 5 -3.585 -4.077 -2.237 1.00 0.00 C ATOM 49 C CYS A 5 -5.098 -4.179 -2.291 1.00 0.00 C ATOM 50 O CYS A 5 -5.779 -3.886 -1.317 1.00 0.00 O ATOM 51 CB CYS A 5 -3.147 -3.706 -0.822 1.00 0.00 C ATOM 52 SG CYS A 5 -3.488 -1.978 -0.367 1.00 0.00 S ATOM 0 H CYS A 5 -3.679 -2.291 -3.329 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.168 -5.048 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.651 -4.363 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.077 -3.892 -0.724 1.00 0.00 H new ATOM 57 N PHE A 6 -5.625 -4.614 -3.427 1.00 0.00 N ATOM 58 CA PHE A 6 -7.070 -4.770 -3.589 1.00 0.00 C ATOM 59 C PHE A 6 -7.632 -5.730 -2.541 1.00 0.00 C ATOM 60 O PHE A 6 -8.802 -5.656 -2.177 1.00 0.00 O ATOM 61 CB PHE A 6 -7.412 -5.276 -4.991 1.00 0.00 C ATOM 62 CG PHE A 6 -7.186 -4.264 -6.083 1.00 0.00 C ATOM 63 CD1 PHE A 6 -5.923 -3.747 -6.329 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.245 -3.829 -6.863 1.00 0.00 C ATOM 65 CE1 PHE A 6 -5.722 -2.817 -7.330 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.051 -2.898 -7.866 1.00 0.00 C ATOM 67 CZ PHE A 6 -6.787 -2.392 -8.100 1.00 0.00 C ATOM 0 H PHE A 6 -5.078 -4.866 -4.250 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.526 -3.790 -3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.813 -6.162 -5.202 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.457 -5.586 -5.009 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.086 -4.076 -5.730 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.235 -4.222 -6.685 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.733 -2.422 -7.511 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.886 -2.567 -8.466 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.632 -1.665 -8.884 1.00 0.00 H new ATOM 77 N THR A 7 -6.785 -6.625 -2.058 1.00 0.00 N ATOM 78 CA THR A 7 -7.179 -7.602 -1.055 1.00 0.00 C ATOM 79 C THR A 7 -6.995 -7.073 0.364 1.00 0.00 C ATOM 80 O THR A 7 -7.173 -7.803 1.338 1.00 0.00 O ATOM 81 CB THR A 7 -6.346 -8.871 -1.214 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.967 -8.522 -1.421 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.853 -9.699 -2.379 1.00 0.00 C ATOM 0 H THR A 7 -5.810 -6.695 -2.348 1.00 0.00 H new ATOM 0 HA THR A 7 -8.237 -7.813 -1.209 1.00 0.00 H new ATOM 0 HB THR A 7 -6.435 -9.465 -0.305 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.492 -8.543 -0.564 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.247 -10.600 -2.476 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.892 -9.978 -2.202 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.786 -9.115 -3.297 1.00 0.00 H new ATOM 91 N GLY A 8 -6.615 -5.810 0.470 1.00 0.00 N ATOM 92 CA GLY A 8 -6.389 -5.200 1.768 1.00 0.00 C ATOM 93 C GLY A 8 -5.139 -5.745 2.420 1.00 0.00 C ATOM 94 O GLY A 8 -5.037 -5.826 3.643 1.00 0.00 O ATOM 0 H GLY A 8 -6.457 -5.190 -0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.301 -4.120 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.248 -5.384 2.413 1.00 0.00 H new ATOM 98 N THR A 9 -4.186 -6.115 1.584 1.00 0.00 N ATOM 99 CA THR A 9 -2.922 -6.665 2.032 1.00 0.00 C ATOM 100 C THR A 9 -1.839 -6.318 1.028 1.00 0.00 C ATOM 101 O THR A 9 -2.029 -6.489 -0.177 1.00 0.00 O ATOM 102 CB THR A 9 -3.008 -8.196 2.185 1.00 0.00 C ATOM 103 OG1 THR A 9 -4.005 -8.718 1.290 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.344 -8.588 3.616 1.00 0.00 C ATOM 0 H THR A 9 -4.269 -6.042 0.570 1.00 0.00 H new ATOM 0 HA THR A 9 -2.683 -6.235 3.005 1.00 0.00 H new ATOM 0 HB THR A 9 -2.034 -8.619 1.937 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.056 -9.692 1.389 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.398 -9.674 3.693 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.570 -8.215 4.287 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.305 -8.156 3.895 1.00 0.00 H new ATOM 112 N CYS A 10 -0.717 -5.813 1.508 1.00 0.00 N ATOM 113 CA CYS A 10 0.363 -5.441 0.621 1.00 0.00 C ATOM 114 C CYS A 10 1.210 -6.636 0.276 1.00 0.00 C ATOM 115 O CYS A 10 1.476 -7.505 1.104 1.00 0.00 O ATOM 116 CB CYS A 10 1.231 -4.337 1.212 1.00 0.00 C ATOM 117 SG CYS A 10 2.014 -3.302 -0.063 1.00 0.00 S ATOM 0 H CYS A 10 -0.533 -5.653 2.499 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.093 -5.055 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.621 -3.708 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.004 -4.784 1.837 1.00 0.00 H new ATOM 122 N TYR A 11 1.613 -6.650 -0.967 1.00 0.00 N ATOM 123 CA TYR A 11 2.434 -7.705 -1.514 1.00 0.00 C ATOM 124 C TYR A 11 3.903 -7.366 -1.319 1.00 0.00 C ATOM 125 O TYR A 11 4.762 -8.245 -1.267 1.00 0.00 O ATOM 126 CB TYR A 11 2.112 -7.870 -2.996 1.00 0.00 C ATOM 127 CG TYR A 11 0.831 -8.632 -3.270 1.00 0.00 C ATOM 128 CD1 TYR A 11 -0.377 -8.228 -2.712 1.00 0.00 C ATOM 129 CD2 TYR A 11 0.829 -9.751 -4.094 1.00 0.00 C ATOM 130 CE1 TYR A 11 -1.547 -8.919 -2.964 1.00 0.00 C ATOM 131 CE2 TYR A 11 -0.338 -10.446 -4.352 1.00 0.00 C ATOM 132 CZ TYR A 11 -1.522 -10.027 -3.785 1.00 0.00 C ATOM 133 OH TYR A 11 -2.686 -10.716 -4.038 1.00 0.00 O ATOM 0 H TYR A 11 1.379 -5.920 -1.640 1.00 0.00 H new ATOM 0 HA TYR A 11 2.227 -8.643 -0.999 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.040 -6.883 -3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.940 -8.386 -3.481 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.401 -7.359 -2.071 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.755 -10.083 -4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.476 -8.593 -2.520 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.322 -11.313 -4.995 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.497 -11.469 -4.635 1.00 0.00 H new ATOM 143 N THR A 12 4.177 -6.076 -1.205 1.00 0.00 N ATOM 144 CA THR A 12 5.534 -5.598 -1.004 1.00 0.00 C ATOM 145 C THR A 12 5.802 -5.373 0.479 1.00 0.00 C ATOM 146 O THR A 12 4.874 -5.187 1.272 1.00 0.00 O ATOM 147 CB THR A 12 5.802 -4.291 -1.778 1.00 0.00 C ATOM 148 OG1 THR A 12 7.211 -4.069 -1.924 1.00 0.00 O ATOM 149 CG2 THR A 12 5.177 -3.099 -1.072 1.00 0.00 C ATOM 0 H THR A 12 3.473 -5.339 -1.249 1.00 0.00 H new ATOM 0 HA THR A 12 6.207 -6.365 -1.388 1.00 0.00 H new ATOM 0 HB THR A 12 5.349 -4.396 -2.764 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.361 -3.237 -2.419 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.382 -2.191 -1.640 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.099 -3.245 -0.997 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.601 -3.005 -0.072 1.00 0.00 H new ATOM 157 N ASN A 13 7.071 -5.381 0.837 1.00 0.00 N ATOM 158 CA ASN A 13 7.479 -5.164 2.217 1.00 0.00 C ATOM 159 C ASN A 13 7.647 -3.682 2.490 1.00 0.00 C ATOM 160 O ASN A 13 7.879 -2.884 1.576 1.00 0.00 O ATOM 161 CB ASN A 13 8.769 -5.930 2.534 1.00 0.00 C ATOM 162 CG ASN A 13 9.234 -5.777 3.974 1.00 0.00 C ATOM 163 OD1 ASN A 13 9.824 -4.729 4.307 1.00 0.00 O ATOM 164 ND2 ASN A 13 8.991 -6.702 4.775 1.00 0.00 N ATOM 0 H ASN A 13 7.844 -5.536 0.189 1.00 0.00 H new ATOM 0 HA ASN A 13 6.696 -5.547 2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.614 -6.988 2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.559 -5.584 1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.278 -6.620 5.750 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.506 -7.540 4.454 1.00 0.00 H new ATOM 171 N GLY A 14 7.528 -3.333 3.752 1.00 0.00 N ATOM 172 CA GLY A 14 7.665 -1.958 4.179 1.00 0.00 C ATOM 173 C GLY A 14 6.491 -1.098 3.758 1.00 0.00 C ATOM 174 O GLY A 14 6.613 0.124 3.666 1.00 0.00 O ATOM 0 H GLY A 14 7.335 -3.990 4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.763 -1.926 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.583 -1.542 3.764 1.00 0.00 H new ATOM 178 N CYS A 15 5.349 -1.729 3.516 1.00 0.00 N ATOM 179 CA CYS A 15 4.153 -1.006 3.119 1.00 0.00 C ATOM 180 C CYS A 15 2.926 -1.614 3.762 1.00 0.00 C ATOM 181 O CYS A 15 2.908 -2.790 4.126 1.00 0.00 O ATOM 182 CB CYS A 15 3.973 -0.997 1.602 1.00 0.00 C ATOM 183 SG CYS A 15 5.258 -0.084 0.693 1.00 0.00 S ATOM 0 H CYS A 15 5.228 -2.739 3.588 1.00 0.00 H new ATOM 0 HA CYS A 15 4.275 0.023 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.956 -2.027 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.002 -0.562 1.367 1.00 0.00 H new ATOM 188 N THR A 16 1.906 -0.801 3.891 1.00 0.00 N ATOM 189 CA THR A 16 0.654 -1.224 4.483 1.00 0.00 C ATOM 190 C THR A 16 -0.506 -0.716 3.644 1.00 0.00 C ATOM 191 O THR A 16 -0.388 0.297 2.959 1.00 0.00 O ATOM 192 CB THR A 16 0.532 -0.752 5.950 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.754 -1.090 6.483 1.00 0.00 O ATOM 194 CG2 THR A 16 0.769 0.745 6.072 1.00 0.00 C ATOM 0 H THR A 16 1.917 0.173 3.589 1.00 0.00 H new ATOM 0 HA THR A 16 0.628 -2.314 4.497 1.00 0.00 H new ATOM 0 HB THR A 16 1.301 -1.266 6.526 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.290 -0.276 6.586 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.676 1.044 7.116 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.770 0.985 5.713 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.031 1.280 5.474 1.00 0.00 H new ATOM 202 N CYS A 17 -1.606 -1.445 3.666 1.00 0.00 N ATOM 203 CA CYS A 17 -2.778 -1.090 2.879 1.00 0.00 C ATOM 204 C CYS A 17 -3.607 -0.014 3.560 1.00 0.00 C ATOM 205 O CYS A 17 -4.755 -0.241 3.940 1.00 0.00 O ATOM 206 CB CYS A 17 -3.635 -2.319 2.628 1.00 0.00 C ATOM 207 SG CYS A 17 -4.757 -2.150 1.206 1.00 0.00 S ATOM 0 H CYS A 17 -1.715 -2.292 4.223 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.426 -0.692 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.984 -3.178 2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.224 -2.529 3.521 1.00 0.00 H new ATOM 212 N ASP A 18 -3.024 1.156 3.712 1.00 0.00 N ATOM 213 CA ASP A 18 -3.728 2.273 4.343 1.00 0.00 C ATOM 214 C ASP A 18 -4.702 2.928 3.356 1.00 0.00 C ATOM 215 O ASP A 18 -5.910 2.932 3.591 1.00 0.00 O ATOM 216 CB ASP A 18 -2.755 3.314 4.912 1.00 0.00 C ATOM 217 CG ASP A 18 -2.024 2.834 6.152 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.467 1.724 6.723 1.00 0.00 O ATOM 219 OD2 ASP A 18 -1.066 3.465 6.597 1.00 0.00 O ATOM 0 H ASP A 18 -2.072 1.367 3.413 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.298 1.867 5.179 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.025 3.576 4.146 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.306 4.224 5.152 1.00 0.00 H new ATOM 224 N PRO A 19 -4.212 3.481 2.226 1.00 0.00 N ATOM 225 CA PRO A 19 -5.063 4.107 1.232 1.00 0.00 C ATOM 226 C PRO A 19 -5.497 3.128 0.151 1.00 0.00 C ATOM 227 O PRO A 19 -5.098 3.254 -1.007 1.00 0.00 O ATOM 228 CB PRO A 19 -4.161 5.182 0.650 1.00 0.00 C ATOM 229 CG PRO A 19 -2.774 4.630 0.757 1.00 0.00 C ATOM 230 CD PRO A 19 -2.801 3.539 1.806 1.00 0.00 C ATOM 0 HA PRO A 19 -5.992 4.488 1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.421 5.395 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.256 6.117 1.202 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.444 4.232 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.069 5.414 1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.467 2.585 1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.145 3.775 2.644 1.00 0.00 H new ATOM 238 N TRP A 20 -6.300 2.151 0.549 1.00 0.00 N ATOM 239 CA TRP A 20 -6.804 1.119 -0.356 1.00 0.00 C ATOM 240 C TRP A 20 -7.346 1.742 -1.639 1.00 0.00 C ATOM 241 O TRP A 20 -7.987 2.795 -1.615 1.00 0.00 O ATOM 242 CB TRP A 20 -7.899 0.308 0.341 1.00 0.00 C ATOM 243 CG TRP A 20 -8.382 -0.914 -0.411 1.00 0.00 C ATOM 244 CD1 TRP A 20 -7.991 -2.209 -0.211 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.336 -0.956 -1.488 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.655 -3.044 -1.077 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.480 -2.301 -1.869 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.082 0.012 -2.161 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.340 -2.701 -2.890 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -10.932 -0.385 -3.175 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.056 -1.730 -3.530 1.00 0.00 C ATOM 0 H TRP A 20 -6.623 2.049 1.511 1.00 0.00 H new ATOM 0 HA TRP A 20 -5.980 0.456 -0.621 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.528 -0.010 1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.752 0.962 0.523 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.265 -2.529 0.522 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.548 -4.057 -1.121 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.996 1.055 -1.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.437 -3.741 -3.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.511 0.358 -3.703 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.731 -2.008 -4.326 1.00 0.00 H new ATOM 262 N PRO A 21 -7.077 1.100 -2.777 1.00 0.00 N ATOM 263 CA PRO A 21 -6.324 -0.144 -2.831 1.00 0.00 C ATOM 264 C PRO A 21 -4.834 0.083 -3.086 1.00 0.00 C ATOM 265 O PRO A 21 -4.240 -0.538 -3.970 1.00 0.00 O ATOM 266 CB PRO A 21 -6.997 -0.836 -4.011 1.00 0.00 C ATOM 267 CG PRO A 21 -7.340 0.273 -4.955 1.00 0.00 C ATOM 268 CD PRO A 21 -7.502 1.525 -4.120 1.00 0.00 C ATOM 0 HA PRO A 21 -6.340 -0.710 -1.900 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.331 -1.561 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.889 -1.378 -3.696 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.554 0.404 -5.699 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.259 0.049 -5.497 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.885 2.341 -4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.533 1.878 -4.122 1.00 0.00 H new ATOM 276 N VAL A 22 -4.242 0.988 -2.317 1.00 0.00 N ATOM 277 CA VAL A 22 -2.826 1.325 -2.471 1.00 0.00 C ATOM 278 C VAL A 22 -2.054 1.135 -1.161 1.00 0.00 C ATOM 279 O VAL A 22 -2.611 1.256 -0.074 1.00 0.00 O ATOM 280 CB VAL A 22 -2.653 2.788 -2.961 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.202 3.090 -3.309 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.553 3.067 -4.157 1.00 0.00 C ATOM 0 H VAL A 22 -4.719 1.505 -1.578 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.418 0.644 -3.218 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.947 3.445 -2.142 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.117 4.122 -3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.579 2.945 -2.427 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.871 2.419 -4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.415 4.098 -4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.295 2.391 -4.972 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.594 2.912 -3.873 1.00 0.00 H new ATOM 292 N CYS A 23 -0.767 0.835 -1.287 1.00 0.00 N ATOM 293 CA CYS A 23 0.112 0.627 -0.140 1.00 0.00 C ATOM 294 C CYS A 23 0.837 1.915 0.249 1.00 0.00 C ATOM 295 O CYS A 23 1.131 2.760 -0.600 1.00 0.00 O ATOM 296 CB CYS A 23 1.156 -0.434 -0.478 1.00 0.00 C ATOM 297 SG CYS A 23 0.505 -2.116 -0.729 1.00 0.00 S ATOM 0 H CYS A 23 -0.301 0.729 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.507 0.304 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.682 -0.127 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.893 -0.464 0.325 1.00 0.00 H new ATOM 302 N THR A 24 1.142 2.042 1.531 1.00 0.00 N ATOM 303 CA THR A 24 1.857 3.198 2.050 1.00 0.00 C ATOM 304 C THR A 24 3.191 2.781 2.658 1.00 0.00 C ATOM 305 O THR A 24 3.240 1.989 3.601 1.00 0.00 O ATOM 306 CB THR A 24 1.037 3.950 3.115 1.00 0.00 C ATOM 307 OG1 THR A 24 0.157 3.043 3.788 1.00 0.00 O ATOM 308 CG2 THR A 24 0.241 5.083 2.494 1.00 0.00 C ATOM 0 H THR A 24 0.902 1.349 2.240 1.00 0.00 H new ATOM 0 HA THR A 24 2.028 3.865 1.205 1.00 0.00 H new ATOM 0 HB THR A 24 1.732 4.379 3.837 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.137 3.256 4.744 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.328 5.596 3.270 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.922 5.788 2.018 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.444 4.680 1.748 1.00 0.00 H new ATOM 316 N ARG A 25 4.260 3.339 2.123 1.00 0.00 N ATOM 317 CA ARG A 25 5.599 3.075 2.599 1.00 0.00 C ATOM 318 C ARG A 25 5.994 4.214 3.520 1.00 0.00 C ATOM 319 O ARG A 25 6.181 5.340 3.063 1.00 0.00 O ATOM 320 CB ARG A 25 6.575 2.981 1.417 1.00 0.00 C ATOM 321 CG ARG A 25 7.945 2.433 1.781 1.00 0.00 C ATOM 322 CD ARG A 25 8.880 2.400 0.574 1.00 0.00 C ATOM 323 NE ARG A 25 8.382 1.552 -0.522 1.00 0.00 N ATOM 324 CZ ARG A 25 8.254 0.218 -0.457 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.591 -0.434 0.652 1.00 0.00 N ATOM 326 NH2 ARG A 25 7.796 -0.463 -1.507 1.00 0.00 N ATOM 0 H ARG A 25 4.221 3.992 1.341 1.00 0.00 H new ATOM 0 HA ARG A 25 5.632 2.126 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.135 2.347 0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.697 3.973 0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.386 3.048 2.566 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.838 1.427 2.186 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.021 3.415 0.204 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.858 2.037 0.890 1.00 0.00 H new ATOM 0 HE ARG A 25 8.115 2.012 -1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.948 0.080 1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.492 -1.448 0.697 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.542 0.030 -2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.700 -1.477 -1.455 1.00 0.00 H new ATOM 340 N ASN A 26 6.075 3.921 4.810 1.00 0.00 N ATOM 341 CA ASN A 26 6.410 4.924 5.824 1.00 0.00 C ATOM 342 C ASN A 26 5.383 6.063 5.801 1.00 0.00 C ATOM 343 O ASN A 26 5.720 7.242 5.876 1.00 0.00 O ATOM 344 CB ASN A 26 7.830 5.467 5.620 1.00 0.00 C ATOM 345 CG ASN A 26 8.411 6.068 6.890 1.00 0.00 C ATOM 346 OD1 ASN A 26 9.531 6.619 6.828 1.00 0.00 O ATOM 347 ND2 ASN A 26 7.760 5.960 7.953 1.00 0.00 N ATOM 0 H ASN A 26 5.912 2.987 5.187 1.00 0.00 H new ATOM 0 HA ASN A 26 6.378 4.444 6.802 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.477 4.661 5.274 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.817 6.224 4.836 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.140 6.331 8.824 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.849 5.501 7.949 1.00 0.00 H new ATOM 354 N GLY A 27 4.114 5.679 5.692 1.00 0.00 N ATOM 355 CA GLY A 27 3.027 6.645 5.665 1.00 0.00 C ATOM 356 C GLY A 27 2.905 7.404 4.352 1.00 0.00 C ATOM 357 O GLY A 27 2.196 8.406 4.279 1.00 0.00 O ATOM 0 H GLY A 27 3.816 4.706 5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.089 6.126 5.861 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.171 7.361 6.474 1.00 0.00 H new ATOM 361 N LEU A 28 3.576 6.929 3.312 1.00 0.00 N ATOM 362 CA LEU A 28 3.518 7.581 2.008 1.00 0.00 C ATOM 363 C LEU A 28 3.236 6.556 0.917 1.00 0.00 C ATOM 364 O LEU A 28 3.901 5.530 0.846 1.00 0.00 O ATOM 365 CB LEU A 28 4.837 8.304 1.710 1.00 0.00 C ATOM 366 CG LEU A 28 5.178 9.464 2.648 1.00 0.00 C ATOM 367 CD1 LEU A 28 6.568 10.001 2.345 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.143 10.572 2.525 1.00 0.00 C ATOM 0 H LEU A 28 4.166 6.097 3.344 1.00 0.00 H new ATOM 0 HA LEU A 28 2.711 8.313 2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.647 7.576 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.801 8.684 0.689 1.00 0.00 H new ATOM 0 HG LEU A 28 5.166 9.093 3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.795 10.825 3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.302 9.207 2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.604 10.356 1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.402 11.388 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.125 10.941 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.160 10.182 2.788 1.00 0.00 H new ATOM 380 N PRO A 29 2.245 6.812 0.049 1.00 0.00 N ATOM 381 CA PRO A 29 1.880 5.893 -1.042 1.00 0.00 C ATOM 382 C PRO A 29 2.924 5.853 -2.159 1.00 0.00 C ATOM 383 O PRO A 29 2.602 5.964 -3.340 1.00 0.00 O ATOM 384 CB PRO A 29 0.562 6.462 -1.555 1.00 0.00 C ATOM 385 CG PRO A 29 0.617 7.914 -1.220 1.00 0.00 C ATOM 386 CD PRO A 29 1.394 8.017 0.063 1.00 0.00 C ATOM 0 HA PRO A 29 1.810 4.862 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.456 6.308 -2.629 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.290 5.978 -1.078 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.102 8.479 -2.016 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.386 8.325 -1.102 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.990 8.929 0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.735 8.033 0.931 1.00 0.00 H new ATOM 394 N VAL A 30 4.172 5.695 -1.765 1.00 0.00 N ATOM 395 CA VAL A 30 5.284 5.643 -2.697 1.00 0.00 C ATOM 396 C VAL A 30 5.838 4.213 -2.787 1.00 0.00 C ATOM 397 O VAL A 30 7.041 3.985 -2.923 1.00 0.00 O ATOM 398 CB VAL A 30 6.387 6.655 -2.280 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.045 6.253 -0.965 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.421 6.836 -3.385 1.00 0.00 C ATOM 0 H VAL A 30 4.446 5.599 -0.787 1.00 0.00 H new ATOM 0 HA VAL A 30 4.930 5.927 -3.688 1.00 0.00 H new ATOM 0 HB VAL A 30 5.903 7.619 -2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.811 6.983 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.293 6.219 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.502 5.269 -1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.178 7.550 -3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.894 5.878 -3.601 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.931 7.209 -4.284 1.00 0.00 H new TER 410 VAL A 30