USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -165:sc= 0 (180deg=-0.129) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.00262 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 18 SER OG : rot -130:sc= -1.24 USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00484) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.306 2.481 4.705 1.00 0.00 N ATOM 2 CA CYS A 1 2.356 3.253 3.924 1.00 0.00 C ATOM 3 C CYS A 1 1.173 3.615 4.825 1.00 0.00 C ATOM 4 O CYS A 1 0.750 4.769 4.866 1.00 0.00 O ATOM 5 CB CYS A 1 1.909 2.498 2.671 1.00 0.00 C ATOM 6 SG CYS A 1 3.270 1.957 1.574 1.00 0.00 S ATOM 0 H3 CYS A 1 4.217 2.442 4.204 1.00 0.00 H new ATOM 0 HA CYS A 1 2.832 4.167 3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.337 1.622 2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.234 3.136 2.101 1.00 0.00 H new ATOM 11 N GLY A 2 0.674 2.606 5.524 1.00 0.00 N ATOM 12 CA GLY A 2 -0.452 2.803 6.422 1.00 0.00 C ATOM 13 C GLY A 2 -1.780 2.612 5.686 1.00 0.00 C ATOM 14 O GLY A 2 -2.756 2.147 6.273 1.00 0.00 O ATOM 0 H GLY A 2 1.028 1.650 5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.387 2.099 7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.410 3.805 6.850 1.00 0.00 H new ATOM 18 N GLU A 3 -1.773 2.979 4.413 1.00 0.00 N ATOM 19 CA GLU A 3 -2.965 2.854 3.592 1.00 0.00 C ATOM 20 C GLU A 3 -3.217 1.386 3.244 1.00 0.00 C ATOM 21 O GLU A 3 -2.336 0.544 3.410 1.00 0.00 O ATOM 22 CB GLU A 3 -2.851 3.706 2.327 1.00 0.00 C ATOM 23 CG GLU A 3 -4.098 3.561 1.453 1.00 0.00 C ATOM 24 CD GLU A 3 -4.120 4.619 0.349 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.145 5.398 0.290 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.113 4.624 -0.412 1.00 0.00 O ATOM 0 H GLU A 3 -0.961 3.363 3.930 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.817 3.223 4.163 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.714 4.752 2.600 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.969 3.406 1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.121 2.566 1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.992 3.655 2.070 1.00 0.00 H new ATOM 33 N THR A 4 -4.425 1.124 2.766 1.00 0.00 N ATOM 34 CA THR A 4 -4.804 -0.228 2.392 1.00 0.00 C ATOM 35 C THR A 4 -5.390 -0.247 0.979 1.00 0.00 C ATOM 36 O THR A 4 -5.970 0.741 0.530 1.00 0.00 O ATOM 37 CB THR A 4 -5.766 -0.761 3.455 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.574 0.365 3.787 1.00 0.00 O ATOM 39 CG2 THR A 4 -5.055 -1.109 4.765 1.00 0.00 C ATOM 0 H THR A 4 -5.153 1.825 2.629 1.00 0.00 H new ATOM 0 HA THR A 4 -3.936 -0.886 2.359 1.00 0.00 H new ATOM 0 HB THR A 4 -6.277 -1.645 3.073 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.228 0.108 4.470 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.782 -1.483 5.486 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.303 -1.875 4.578 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.573 -0.217 5.165 1.00 0.00 H new ATOM 47 N CYS A 5 -5.218 -1.381 0.316 1.00 0.00 N ATOM 48 CA CYS A 5 -5.723 -1.541 -1.038 1.00 0.00 C ATOM 49 C CYS A 5 -6.672 -2.741 -1.058 1.00 0.00 C ATOM 50 O CYS A 5 -6.632 -3.552 -1.981 1.00 0.00 O ATOM 51 CB CYS A 5 -4.587 -1.693 -2.051 1.00 0.00 C ATOM 52 SG CYS A 5 -3.852 -3.367 -2.133 1.00 0.00 S ATOM 0 H CYS A 5 -4.736 -2.198 0.691 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.267 -0.644 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.962 -1.427 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.802 -0.978 -1.805 1.00 0.00 H new ATOM 57 N THR A 6 -7.502 -2.816 -0.028 1.00 0.00 N ATOM 58 CA THR A 6 -8.459 -3.904 0.083 1.00 0.00 C ATOM 59 C THR A 6 -9.168 -4.130 -1.253 1.00 0.00 C ATOM 60 O THR A 6 -9.627 -5.235 -1.537 1.00 0.00 O ATOM 61 CB THR A 6 -9.415 -3.575 1.231 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.806 -4.171 2.373 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.756 -4.303 1.103 1.00 0.00 C ATOM 0 H THR A 6 -7.532 -2.142 0.737 1.00 0.00 H new ATOM 0 HA THR A 6 -7.962 -4.846 0.313 1.00 0.00 H new ATOM 0 HB THR A 6 -9.586 -2.499 1.263 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.360 -4.004 3.164 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.397 -4.035 1.943 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.240 -4.013 0.170 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.587 -5.380 1.105 1.00 0.00 H new ATOM 71 N LEU A 7 -9.235 -3.065 -2.038 1.00 0.00 N ATOM 72 CA LEU A 7 -9.880 -3.133 -3.338 1.00 0.00 C ATOM 73 C LEU A 7 -8.842 -3.504 -4.400 1.00 0.00 C ATOM 74 O LEU A 7 -9.168 -4.154 -5.391 1.00 0.00 O ATOM 75 CB LEU A 7 -10.627 -1.831 -3.636 1.00 0.00 C ATOM 76 CG LEU A 7 -11.201 -1.096 -2.423 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.947 0.168 -2.852 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.083 -2.025 -1.586 1.00 0.00 C ATOM 0 H LEU A 7 -8.853 -2.150 -1.799 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.638 -3.916 -3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.948 -1.156 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.444 -2.053 -4.322 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.372 -0.782 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.345 0.672 -1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.261 0.836 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.767 -0.102 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.478 -1.478 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.909 -2.390 -2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.491 -2.870 -1.234 1.00 0.00 H new ATOM 90 N GLY A 8 -7.656 -3.033 -4.184 1.00 0.00 N ATOM 91 CA GLY A 8 -6.547 -3.341 -5.072 1.00 0.00 C ATOM 92 C GLY A 8 -5.944 -2.063 -5.659 1.00 0.00 C ATOM 93 O GLY A 8 -5.328 -2.095 -6.723 1.00 0.00 O ATOM 0 H GLY A 8 -7.415 -2.428 -3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.781 -3.891 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.891 -3.989 -5.878 1.00 0.00 H new ATOM 97 N THR A 9 -6.141 -0.968 -4.938 1.00 0.00 N ATOM 98 CA THR A 9 -5.625 0.318 -5.374 1.00 0.00 C ATOM 99 C THR A 9 -5.019 1.077 -4.193 1.00 0.00 C ATOM 100 O THR A 9 -5.430 0.885 -3.050 1.00 0.00 O ATOM 101 CB THR A 9 -6.762 1.074 -6.065 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.274 0.142 -7.014 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.256 2.238 -6.920 1.00 0.00 C ATOM 0 H THR A 9 -6.651 -0.946 -4.055 1.00 0.00 H new ATOM 0 HA THR A 9 -4.814 0.197 -6.092 1.00 0.00 H new ATOM 0 HB THR A 9 -7.456 1.450 -5.314 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.017 0.551 -7.506 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.102 2.741 -7.388 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.717 2.945 -6.289 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.587 1.858 -7.693 1.00 0.00 H new ATOM 111 N CYS A 10 -4.051 1.925 -4.509 1.00 0.00 N ATOM 112 CA CYS A 10 -3.384 2.714 -3.489 1.00 0.00 C ATOM 113 C CYS A 10 -3.437 4.185 -3.908 1.00 0.00 C ATOM 114 O CYS A 10 -3.301 4.503 -5.088 1.00 0.00 O ATOM 115 CB CYS A 10 -1.949 2.239 -3.253 1.00 0.00 C ATOM 116 SG CYS A 10 -1.804 0.600 -2.454 1.00 0.00 S ATOM 0 H CYS A 10 -3.713 2.082 -5.458 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.899 2.590 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.430 2.208 -4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.435 2.975 -2.635 1.00 0.00 H new ATOM 121 N TYR A 11 -3.635 5.042 -2.917 1.00 0.00 N ATOM 122 CA TYR A 11 -3.708 6.472 -3.168 1.00 0.00 C ATOM 123 C TYR A 11 -2.321 7.115 -3.081 1.00 0.00 C ATOM 124 O TYR A 11 -1.964 7.943 -3.917 1.00 0.00 O ATOM 125 CB TYR A 11 -4.595 7.049 -2.063 1.00 0.00 C ATOM 126 CG TYR A 11 -6.095 6.912 -2.334 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.576 5.806 -3.005 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.965 7.894 -1.907 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.987 5.676 -3.260 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.377 7.763 -2.162 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.818 6.662 -2.826 1.00 0.00 C ATOM 132 OH TYR A 11 -10.151 6.539 -3.066 1.00 0.00 O ATOM 0 H TYR A 11 -3.747 4.774 -1.939 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.102 6.668 -4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.359 6.549 -1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.355 8.104 -1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.894 5.038 -3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.588 8.760 -1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.377 4.816 -3.784 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.070 8.523 -1.833 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.623 7.316 -2.699 1.00 0.00 H new ATOM 142 N THR A 12 -1.579 6.709 -2.062 1.00 0.00 N ATOM 143 CA THR A 12 -0.241 7.236 -1.856 1.00 0.00 C ATOM 144 C THR A 12 0.711 6.710 -2.931 1.00 0.00 C ATOM 145 O THR A 12 1.038 5.524 -2.951 1.00 0.00 O ATOM 146 CB THR A 12 0.194 6.877 -0.433 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.693 7.620 0.399 1.00 0.00 O ATOM 148 CG2 THR A 12 1.578 7.428 -0.087 1.00 0.00 C ATOM 0 H THR A 12 -1.878 6.022 -1.370 1.00 0.00 H new ATOM 0 HA THR A 12 -0.224 8.321 -1.954 1.00 0.00 H new ATOM 0 HB THR A 12 0.196 5.793 -0.317 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.543 7.139 0.482 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.838 7.145 0.933 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.316 7.018 -0.777 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.568 8.515 -0.170 1.00 0.00 H new ATOM 156 N GLN A 13 1.129 7.618 -3.801 1.00 0.00 N ATOM 157 CA GLN A 13 2.037 7.261 -4.877 1.00 0.00 C ATOM 158 C GLN A 13 3.375 6.785 -4.308 1.00 0.00 C ATOM 159 O GLN A 13 3.830 7.287 -3.282 1.00 0.00 O ATOM 160 CB GLN A 13 2.236 8.435 -5.839 1.00 0.00 C ATOM 161 CG GLN A 13 1.093 8.512 -6.853 1.00 0.00 C ATOM 162 CD GLN A 13 1.300 9.678 -7.823 1.00 0.00 C ATOM 163 OE1 GLN A 13 2.172 10.514 -7.653 1.00 0.00 O ATOM 164 NE2 GLN A 13 0.450 9.687 -8.846 1.00 0.00 N ATOM 0 H GLN A 13 0.855 8.600 -3.782 1.00 0.00 H new ATOM 0 HA GLN A 13 1.594 6.441 -5.443 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.290 9.366 -5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.185 8.324 -6.363 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.032 7.577 -7.410 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.145 8.633 -6.329 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.257 8.956 -8.928 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.505 10.425 -9.548 1.00 0.00 H new ATOM 173 N GLY A 14 3.968 5.824 -5.000 1.00 0.00 N ATOM 174 CA GLY A 14 5.245 5.274 -4.576 1.00 0.00 C ATOM 175 C GLY A 14 5.048 4.002 -3.750 1.00 0.00 C ATOM 176 O GLY A 14 5.992 3.243 -3.538 1.00 0.00 O ATOM 0 H GLY A 14 3.588 5.412 -5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.858 5.053 -5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.786 6.014 -3.987 1.00 0.00 H new ATOM 180 N CYS A 15 3.814 3.808 -3.306 1.00 0.00 N ATOM 181 CA CYS A 15 3.481 2.640 -2.508 1.00 0.00 C ATOM 182 C CYS A 15 2.753 1.637 -3.405 1.00 0.00 C ATOM 183 O CYS A 15 1.814 2.000 -4.112 1.00 0.00 O ATOM 184 CB CYS A 15 2.651 3.014 -1.278 1.00 0.00 C ATOM 185 SG CYS A 15 3.629 3.398 0.220 1.00 0.00 S ATOM 0 H CYS A 15 3.033 4.440 -3.484 1.00 0.00 H new ATOM 0 HA CYS A 15 4.394 2.186 -2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.033 3.878 -1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.973 2.191 -1.051 1.00 0.00 H new ATOM 190 N THR A 16 3.213 0.396 -3.346 1.00 0.00 N ATOM 191 CA THR A 16 2.617 -0.661 -4.145 1.00 0.00 C ATOM 192 C THR A 16 1.475 -1.330 -3.376 1.00 0.00 C ATOM 193 O THR A 16 1.550 -1.487 -2.158 1.00 0.00 O ATOM 194 CB THR A 16 3.727 -1.631 -4.549 1.00 0.00 C ATOM 195 OG1 THR A 16 4.626 -1.611 -3.444 1.00 0.00 O ATOM 196 CG2 THR A 16 4.564 -1.109 -5.719 1.00 0.00 C ATOM 0 H THR A 16 3.991 0.099 -2.757 1.00 0.00 H new ATOM 0 HA THR A 16 2.166 -0.264 -5.055 1.00 0.00 H new ATOM 0 HB THR A 16 3.288 -2.592 -4.816 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.377 -2.216 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.338 -1.836 -5.966 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.921 -0.955 -6.586 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.030 -0.164 -5.440 1.00 0.00 H new ATOM 204 N CYS A 17 0.445 -1.708 -4.119 1.00 0.00 N ATOM 205 CA CYS A 17 -0.709 -2.357 -3.522 1.00 0.00 C ATOM 206 C CYS A 17 -0.343 -3.812 -3.224 1.00 0.00 C ATOM 207 O CYS A 17 -0.549 -4.693 -4.059 1.00 0.00 O ATOM 208 CB CYS A 17 -1.944 -2.253 -4.421 1.00 0.00 C ATOM 209 SG CYS A 17 -3.260 -3.472 -4.061 1.00 0.00 S ATOM 0 H CYS A 17 0.386 -1.577 -5.129 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.972 -1.852 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.361 -1.250 -4.327 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.632 -2.372 -5.459 1.00 0.00 H new ATOM 214 N SER A 18 0.196 -4.021 -2.031 1.00 0.00 N ATOM 215 CA SER A 18 0.474 -5.367 -1.562 1.00 0.00 C ATOM 216 C SER A 18 -0.684 -5.869 -0.698 1.00 0.00 C ATOM 217 O SER A 18 -0.542 -6.017 0.514 1.00 0.00 O ATOM 218 CB SER A 18 1.784 -5.415 -0.771 1.00 0.00 C ATOM 219 OG SER A 18 2.713 -4.431 -1.218 1.00 0.00 O ATOM 0 H SER A 18 0.447 -3.280 -1.376 1.00 0.00 H new ATOM 0 HA SER A 18 0.580 -6.017 -2.431 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.574 -5.261 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.230 -6.405 -0.867 1.00 0.00 H new ATOM 0 HG SER A 18 3.583 -4.852 -1.379 1.00 0.00 H new ATOM 225 N TRP A 19 -1.807 -6.117 -1.357 1.00 0.00 N ATOM 226 CA TRP A 19 -3.025 -6.479 -0.651 1.00 0.00 C ATOM 227 C TRP A 19 -2.634 -7.317 0.567 1.00 0.00 C ATOM 228 O TRP A 19 -1.673 -8.083 0.516 1.00 0.00 O ATOM 229 CB TRP A 19 -4.005 -7.196 -1.582 1.00 0.00 C ATOM 230 CG TRP A 19 -5.440 -7.247 -1.054 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.484 -6.498 -1.431 1.00 0.00 C ATOM 232 CD2 TRP A 19 -5.950 -8.130 -0.031 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.626 -6.830 -0.729 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.289 -7.854 0.149 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.299 -9.127 0.716 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.093 -8.532 1.073 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.117 -9.796 1.636 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.467 -9.530 1.829 1.00 0.00 C ATOM 0 H TRP A 19 -1.899 -6.074 -2.372 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.551 -5.589 -0.306 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.003 -6.696 -2.550 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.653 -8.214 -1.748 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.439 -5.730 -2.189 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.546 -6.403 -0.835 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.252 -9.359 0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.140 -8.298 1.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.667 -10.572 2.237 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.031 -10.091 2.559 1.00 0.00 H new ATOM 249 N PRO A 20 -3.419 -7.139 1.663 1.00 0.00 N ATOM 250 CA PRO A 20 -4.415 -6.082 1.707 1.00 0.00 C ATOM 251 C PRO A 20 -3.756 -4.717 1.915 1.00 0.00 C ATOM 252 O PRO A 20 -4.381 -3.681 1.692 1.00 0.00 O ATOM 253 CB PRO A 20 -5.350 -6.468 2.841 1.00 0.00 C ATOM 254 CG PRO A 20 -4.585 -7.474 3.688 1.00 0.00 C ATOM 255 CD PRO A 20 -3.380 -7.936 2.886 1.00 0.00 C ATOM 0 HA PRO A 20 -4.965 -5.984 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.631 -5.595 3.430 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.272 -6.903 2.456 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.268 -7.020 4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.222 -8.321 3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.453 -7.773 3.435 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.436 -9.002 2.666 1.00 0.00 H new ATOM 263 N ILE A 21 -2.501 -4.760 2.339 1.00 0.00 N ATOM 264 CA ILE A 21 -1.816 -3.553 2.771 1.00 0.00 C ATOM 265 C ILE A 21 -1.023 -2.974 1.597 1.00 0.00 C ATOM 266 O ILE A 21 -0.733 -3.678 0.632 1.00 0.00 O ATOM 267 CB ILE A 21 -0.963 -3.836 4.009 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.824 -4.356 5.162 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.153 -2.601 4.411 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.766 -3.267 5.678 1.00 0.00 C ATOM 0 H ILE A 21 -1.941 -5.611 2.393 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.536 -2.794 3.075 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.250 -4.622 3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.405 -5.216 4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.182 -4.701 5.973 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.444 -2.829 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.506 -2.315 3.591 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.832 -1.778 4.635 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.366 -3.663 6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.181 -2.419 6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.423 -2.942 4.871 1.00 0.00 H new ATOM 282 N CYS A 22 -0.696 -1.695 1.720 1.00 0.00 N ATOM 283 CA CYS A 22 0.169 -1.049 0.747 1.00 0.00 C ATOM 284 C CYS A 22 1.579 -0.970 1.336 1.00 0.00 C ATOM 285 O CYS A 22 1.764 -0.479 2.448 1.00 0.00 O ATOM 286 CB CYS A 22 -0.361 0.331 0.348 1.00 0.00 C ATOM 287 SG CYS A 22 -1.920 0.306 -0.609 1.00 0.00 S ATOM 0 H CYS A 22 -1.014 -1.090 2.477 1.00 0.00 H new ATOM 0 HA CYS A 22 0.192 -1.637 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.515 0.921 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.402 0.842 -0.240 1.00 0.00 H new ATOM 292 N LYS A 23 2.536 -1.461 0.563 1.00 0.00 N ATOM 293 CA LYS A 23 3.924 -1.452 0.993 1.00 0.00 C ATOM 294 C LYS A 23 4.728 -0.515 0.091 1.00 0.00 C ATOM 295 O LYS A 23 4.312 -0.215 -1.027 1.00 0.00 O ATOM 296 CB LYS A 23 4.478 -2.878 1.047 1.00 0.00 C ATOM 297 CG LYS A 23 4.258 -3.499 2.428 1.00 0.00 C ATOM 298 CD LYS A 23 2.792 -3.891 2.627 1.00 0.00 C ATOM 299 CE LYS A 23 2.667 -5.080 3.580 1.00 0.00 C ATOM 300 NZ LYS A 23 2.977 -6.344 2.876 1.00 0.00 N ATOM 0 H LYS A 23 2.378 -1.868 -0.359 1.00 0.00 H new ATOM 0 HA LYS A 23 4.005 -1.064 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.992 -3.490 0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.543 -2.867 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.892 -4.379 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.557 -2.791 3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.236 -3.042 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.345 -4.143 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.346 -4.951 4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.657 -5.122 3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.838 -7.145 3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.346 -6.448 2.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.965 -6.328 2.553 1.00 0.00 H new ATOM 313 N ARG A 24 5.865 -0.076 0.611 1.00 0.00 N ATOM 314 CA ARG A 24 6.731 0.822 -0.134 1.00 0.00 C ATOM 315 C ARG A 24 8.138 0.230 -0.248 1.00 0.00 C ATOM 316 O ARG A 24 8.898 0.238 0.720 1.00 0.00 O ATOM 317 CB ARG A 24 6.814 2.193 0.540 1.00 0.00 C ATOM 318 CG ARG A 24 7.058 3.297 -0.491 1.00 0.00 C ATOM 319 CD ARG A 24 7.602 4.561 0.179 1.00 0.00 C ATOM 320 NE ARG A 24 7.130 5.761 -0.547 1.00 0.00 N ATOM 321 CZ ARG A 24 7.511 6.086 -1.790 1.00 0.00 C ATOM 322 NH1 ARG A 24 8.371 5.302 -2.454 1.00 0.00 N ATOM 323 NH2 ARG A 24 7.030 7.194 -2.370 1.00 0.00 N ATOM 0 H ARG A 24 6.206 -0.326 1.539 1.00 0.00 H new ATOM 0 HA ARG A 24 6.304 0.945 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.889 2.393 1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.619 2.193 1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.764 2.947 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.127 3.528 -1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.274 4.602 1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.692 4.537 0.189 1.00 0.00 H new ATOM 0 HE ARG A 24 6.473 6.380 -0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.736 4.458 -2.013 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.661 5.550 -3.400 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.374 7.790 -1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.320 7.441 -3.316 1.00 0.00 H new ATOM 337 N ASN A 25 8.442 -0.267 -1.437 1.00 0.00 N ATOM 338 CA ASN A 25 9.744 -0.861 -1.689 1.00 0.00 C ATOM 339 C ASN A 25 9.931 -2.075 -0.777 1.00 0.00 C ATOM 340 O ASN A 25 11.059 -2.470 -0.487 1.00 0.00 O ATOM 341 CB ASN A 25 10.869 0.131 -1.392 1.00 0.00 C ATOM 342 CG ASN A 25 11.123 1.048 -2.590 1.00 0.00 C ATOM 343 OD1 ASN A 25 11.900 0.747 -3.480 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.425 2.180 -2.561 1.00 0.00 N ATOM 0 H ASN A 25 7.809 -0.271 -2.237 1.00 0.00 H new ATOM 0 HA ASN A 25 9.785 -1.149 -2.740 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.609 0.730 -0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.781 -0.412 -1.145 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.523 2.859 -3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.791 2.369 -1.784 1.00 0.00 H new ATOM 351 N GLY A 26 8.808 -2.633 -0.350 1.00 0.00 N ATOM 352 CA GLY A 26 8.833 -3.794 0.523 1.00 0.00 C ATOM 353 C GLY A 26 8.874 -3.373 1.993 1.00 0.00 C ATOM 354 O GLY A 26 9.608 -3.956 2.790 1.00 0.00 O ATOM 0 H GLY A 26 7.874 -2.302 -0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.952 -4.409 0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.703 -4.408 0.292 1.00 0.00 H new ATOM 358 N LEU A 27 8.076 -2.364 2.309 1.00 0.00 N ATOM 359 CA LEU A 27 8.011 -1.859 3.670 1.00 0.00 C ATOM 360 C LEU A 27 6.597 -1.348 3.954 1.00 0.00 C ATOM 361 O LEU A 27 6.103 -0.461 3.259 1.00 0.00 O ATOM 362 CB LEU A 27 9.102 -0.811 3.905 1.00 0.00 C ATOM 363 CG LEU A 27 10.528 -1.238 3.555 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.446 -0.023 3.412 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.066 -2.245 4.574 1.00 0.00 C ATOM 0 H LEU A 27 7.469 -1.882 1.646 1.00 0.00 H new ATOM 0 HA LEU A 27 8.210 -2.659 4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.857 0.077 3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.078 -0.520 4.955 1.00 0.00 H new ATOM 0 HG LEU A 27 10.505 -1.740 2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.454 -0.356 3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.071 0.625 2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.468 0.529 4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.082 -2.532 4.301 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.071 -1.792 5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.429 -3.130 4.582 1.00 0.00 H new ATOM 377 N PRO A 28 5.969 -1.946 5.001 1.00 0.00 N ATOM 378 CA PRO A 28 4.622 -1.561 5.385 1.00 0.00 C ATOM 379 C PRO A 28 4.622 -0.214 6.109 1.00 0.00 C ATOM 380 O PRO A 28 4.097 -0.099 7.216 1.00 0.00 O ATOM 381 CB PRO A 28 4.119 -2.703 6.254 1.00 0.00 C ATOM 382 CG PRO A 28 5.357 -3.459 6.705 1.00 0.00 C ATOM 383 CD PRO A 28 6.524 -3.001 5.845 1.00 0.00 C ATOM 0 HA PRO A 28 3.966 -1.412 4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.559 -2.325 7.109 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.447 -3.353 5.694 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.560 -3.265 7.758 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.206 -4.534 6.602 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.345 -2.628 6.457 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.920 -3.821 5.246 1.00 0.00 H new ATOM 391 N VAL A 29 5.216 0.773 5.455 1.00 0.00 N ATOM 392 CA VAL A 29 5.290 2.109 6.023 1.00 0.00 C ATOM 393 C VAL A 29 4.384 3.049 5.225 1.00 0.00 C ATOM 394 O VAL A 29 4.674 4.238 5.100 1.00 0.00 O ATOM 395 CB VAL A 29 6.746 2.578 6.068 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.290 2.813 4.657 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.891 3.834 6.928 1.00 0.00 C ATOM 0 H VAL A 29 5.651 0.675 4.537 1.00 0.00 H new ATOM 0 HA VAL A 29 4.931 2.107 7.052 1.00 0.00 H new ATOM 0 HB VAL A 29 7.339 1.787 6.528 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.326 3.146 4.717 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.239 1.885 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.692 3.576 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.935 4.146 6.943 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.279 4.634 6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.562 3.619 7.945 1.00 0.00 H new