USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 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 96:sc= 0.69 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.577 USER MOD Single : A 1 CYS N :NH3+ -155:sc= -0.0128 (180deg=-0.209) 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 -120:sc= -0.277 USER MOD Single : A 13 ASN : amide:sc= -0.552 K(o=-0.55,f=-1.8) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 145:sc= 0.163 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.164 F(o=-2.4!,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.862 3.173 -2.742 1.00 0.00 N ATOM 2 CA CYS A 1 5.196 1.768 -2.869 1.00 0.00 C ATOM 3 C CYS A 1 5.149 1.386 -4.330 1.00 0.00 C ATOM 4 O CYS A 1 6.030 0.701 -4.835 1.00 0.00 O ATOM 5 CB CYS A 1 4.239 0.884 -2.062 1.00 0.00 C ATOM 6 SG CYS A 1 4.261 1.211 -0.271 1.00 0.00 S ATOM 0 H3 CYS A 1 5.282 3.552 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 1 6.198 1.610 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.225 1.029 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.495 -0.162 -2.233 1.00 0.00 H new ATOM 11 N GLY A 2 4.107 1.858 -4.997 1.00 0.00 N ATOM 12 CA GLY A 2 3.925 1.570 -6.401 1.00 0.00 C ATOM 13 C GLY A 2 2.986 0.405 -6.596 1.00 0.00 C ATOM 14 O GLY A 2 2.407 0.225 -7.667 1.00 0.00 O ATOM 0 H GLY A 2 3.379 2.441 -4.585 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.529 2.450 -6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.889 1.345 -6.858 1.00 0.00 H new ATOM 18 N GLU A 3 2.844 -0.386 -5.546 1.00 0.00 N ATOM 19 CA GLU A 3 1.982 -1.552 -5.576 1.00 0.00 C ATOM 20 C GLU A 3 0.563 -1.218 -5.160 1.00 0.00 C ATOM 21 O GLU A 3 0.279 -0.140 -4.627 1.00 0.00 O ATOM 22 CB GLU A 3 2.519 -2.653 -4.669 1.00 0.00 C ATOM 23 CG GLU A 3 3.786 -3.303 -5.184 1.00 0.00 C ATOM 24 CD GLU A 3 5.021 -2.469 -4.908 1.00 0.00 C ATOM 25 OE1 GLU A 3 5.264 -2.148 -3.721 1.00 0.00 O ATOM 26 OE2 GLU A 3 5.748 -2.147 -5.863 1.00 0.00 O ATOM 0 H GLU A 3 3.320 -0.239 -4.656 1.00 0.00 H new ATOM 0 HA GLU A 3 1.970 -1.902 -6.608 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.711 -2.236 -3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.752 -3.418 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.902 -4.283 -4.720 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.695 -3.467 -6.258 1.00 0.00 H new ATOM 33 N THR A 4 -0.315 -2.173 -5.394 1.00 0.00 N ATOM 34 CA THR A 4 -1.717 -2.047 -5.051 1.00 0.00 C ATOM 35 C THR A 4 -2.134 -3.200 -4.148 1.00 0.00 C ATOM 36 O THR A 4 -1.495 -4.254 -4.140 1.00 0.00 O ATOM 37 CB THR A 4 -2.601 -2.017 -6.313 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.153 -3.007 -7.247 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.571 -0.644 -6.967 1.00 0.00 C ATOM 0 H THR A 4 -0.074 -3.063 -5.830 1.00 0.00 H new ATOM 0 HA THR A 4 -1.854 -1.104 -4.522 1.00 0.00 H new ATOM 0 HB THR A 4 -3.627 -2.235 -6.015 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.720 -2.984 -8.046 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.203 -0.650 -7.855 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.941 0.102 -6.264 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.548 -0.399 -7.251 1.00 0.00 H new ATOM 47 N CYS A 5 -3.178 -2.995 -3.366 1.00 0.00 N ATOM 48 CA CYS A 5 -3.641 -4.017 -2.443 1.00 0.00 C ATOM 49 C CYS A 5 -5.157 -4.122 -2.434 1.00 0.00 C ATOM 50 O CYS A 5 -5.799 -3.813 -1.438 1.00 0.00 O ATOM 51 CB CYS A 5 -3.132 -3.713 -1.038 1.00 0.00 C ATOM 52 SG CYS A 5 -3.365 -1.980 -0.536 1.00 0.00 S ATOM 0 H CYS A 5 -3.721 -2.132 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.244 -4.975 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.645 -4.360 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.071 -3.958 -0.984 1.00 0.00 H new ATOM 57 N PHE A 6 -5.727 -4.577 -3.540 1.00 0.00 N ATOM 58 CA PHE A 6 -7.176 -4.736 -3.644 1.00 0.00 C ATOM 59 C PHE A 6 -7.691 -5.704 -2.579 1.00 0.00 C ATOM 60 O PHE A 6 -8.848 -5.645 -2.175 1.00 0.00 O ATOM 61 CB PHE A 6 -7.572 -5.237 -5.034 1.00 0.00 C ATOM 62 CG PHE A 6 -7.404 -4.214 -6.127 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.161 -3.667 -6.407 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.495 -3.799 -6.872 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.011 -2.727 -7.408 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.351 -2.860 -7.875 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.106 -2.323 -8.143 1.00 0.00 C ATOM 0 H PHE A 6 -5.212 -4.843 -4.379 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.630 -3.758 -3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.972 -6.114 -5.277 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.613 -5.559 -5.009 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.300 -3.980 -5.835 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.470 -4.215 -6.666 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.037 -2.309 -7.615 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.210 -2.546 -8.449 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.991 -1.589 -8.926 1.00 0.00 H new ATOM 77 N THR A 7 -6.816 -6.589 -2.129 1.00 0.00 N ATOM 78 CA THR A 7 -7.161 -7.570 -1.113 1.00 0.00 C ATOM 79 C THR A 7 -6.933 -7.035 0.297 1.00 0.00 C ATOM 80 O THR A 7 -7.100 -7.756 1.280 1.00 0.00 O ATOM 81 CB THR A 7 -6.315 -8.829 -1.297 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.950 -8.460 -1.542 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.843 -9.664 -2.450 1.00 0.00 C ATOM 0 H THR A 7 -5.852 -6.648 -2.456 1.00 0.00 H new ATOM 0 HA THR A 7 -8.220 -7.797 -1.232 1.00 0.00 H new ATOM 0 HB THR A 7 -6.371 -9.426 -0.387 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.447 -8.490 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.227 -10.556 -2.565 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.873 -9.958 -2.245 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.809 -9.079 -3.369 1.00 0.00 H new ATOM 91 N GLY A 8 -6.532 -5.778 0.383 1.00 0.00 N ATOM 92 CA GLY A 8 -6.266 -5.163 1.670 1.00 0.00 C ATOM 93 C GLY A 8 -5.018 -5.730 2.307 1.00 0.00 C ATOM 94 O GLY A 8 -4.906 -5.816 3.527 1.00 0.00 O ATOM 0 H GLY A 8 -6.384 -5.166 -0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.154 -4.086 1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.117 -5.320 2.332 1.00 0.00 H new ATOM 98 N THR A 9 -4.080 -6.120 1.461 1.00 0.00 N ATOM 99 CA THR A 9 -2.823 -6.695 1.901 1.00 0.00 C ATOM 100 C THR A 9 -1.731 -6.374 0.895 1.00 0.00 C ATOM 101 O THR A 9 -1.929 -6.530 -0.310 1.00 0.00 O ATOM 102 CB THR A 9 -2.944 -8.223 2.058 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.974 -8.720 1.186 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.255 -8.609 3.497 1.00 0.00 C ATOM 0 H THR A 9 -4.170 -6.046 0.448 1.00 0.00 H new ATOM 0 HA THR A 9 -2.569 -6.264 2.870 1.00 0.00 H new ATOM 0 HB THR A 9 -1.987 -8.669 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.047 -9.692 1.287 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.334 -9.693 3.574 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.456 -8.256 4.149 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.198 -8.154 3.800 1.00 0.00 H new ATOM 112 N CYS A 10 -0.587 -5.920 1.378 1.00 0.00 N ATOM 113 CA CYS A 10 0.511 -5.584 0.493 1.00 0.00 C ATOM 114 C CYS A 10 1.438 -6.762 0.352 1.00 0.00 C ATOM 115 O CYS A 10 1.689 -7.501 1.302 1.00 0.00 O ATOM 116 CB CYS A 10 1.283 -4.363 0.984 1.00 0.00 C ATOM 117 SG CYS A 10 1.979 -3.366 -0.372 1.00 0.00 S ATOM 0 H CYS A 10 -0.397 -5.777 2.370 1.00 0.00 H new ATOM 0 HA CYS A 10 0.088 -5.336 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.621 -3.738 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.091 -4.690 1.638 1.00 0.00 H new ATOM 122 N TYR A 11 1.925 -6.919 -0.850 1.00 0.00 N ATOM 123 CA TYR A 11 2.830 -7.996 -1.186 1.00 0.00 C ATOM 124 C TYR A 11 4.264 -7.558 -0.945 1.00 0.00 C ATOM 125 O TYR A 11 5.155 -8.380 -0.734 1.00 0.00 O ATOM 126 CB TYR A 11 2.625 -8.391 -2.646 1.00 0.00 C ATOM 127 CG TYR A 11 1.477 -9.353 -2.867 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.212 -9.096 -2.351 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.659 -10.522 -3.597 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.837 -9.972 -2.554 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.616 -11.403 -3.806 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.629 -11.125 -3.282 1.00 0.00 C ATOM 133 OH TYR A 11 -1.670 -12.002 -3.487 1.00 0.00 O ATOM 0 H TYR A 11 1.706 -6.301 -1.632 1.00 0.00 H new ATOM 0 HA TYR A 11 2.624 -8.860 -0.555 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.450 -7.490 -3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.543 -8.844 -3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.046 -8.194 -1.780 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.633 -10.745 -4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.813 -9.755 -2.146 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.775 -12.306 -4.377 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.357 -12.763 -4.020 1.00 0.00 H new ATOM 143 N THR A 12 4.472 -6.254 -0.973 1.00 0.00 N ATOM 144 CA THR A 12 5.791 -5.690 -0.754 1.00 0.00 C ATOM 145 C THR A 12 5.976 -5.303 0.706 1.00 0.00 C ATOM 146 O THR A 12 5.063 -4.762 1.338 1.00 0.00 O ATOM 147 CB THR A 12 6.020 -4.454 -1.633 1.00 0.00 C ATOM 148 OG1 THR A 12 5.563 -4.721 -2.958 1.00 0.00 O ATOM 149 CG2 THR A 12 7.493 -4.074 -1.674 1.00 0.00 C ATOM 0 H THR A 12 3.741 -5.564 -1.146 1.00 0.00 H new ATOM 0 HA THR A 12 6.519 -6.456 -1.023 1.00 0.00 H new ATOM 0 HB THR A 12 5.462 -3.622 -1.205 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.309 -4.629 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.624 -3.195 -2.305 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.840 -3.852 -0.665 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.071 -4.903 -2.082 1.00 0.00 H new ATOM 157 N ASN A 13 7.161 -5.579 1.228 1.00 0.00 N ATOM 158 CA ASN A 13 7.484 -5.258 2.609 1.00 0.00 C ATOM 159 C ASN A 13 7.596 -3.752 2.801 1.00 0.00 C ATOM 160 O ASN A 13 7.827 -2.998 1.846 1.00 0.00 O ATOM 161 CB ASN A 13 8.782 -5.943 3.040 1.00 0.00 C ATOM 162 CG ASN A 13 9.190 -5.588 4.457 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.348 -5.729 5.370 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.344 -5.161 4.653 1.00 0.00 N ATOM 0 H ASN A 13 7.919 -6.027 0.713 1.00 0.00 H new ATOM 0 HA ASN A 13 6.674 -5.629 3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.661 -7.023 2.961 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.581 -5.661 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.641 -4.907 5.595 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.992 -5.065 3.871 1.00 0.00 H new ATOM 171 N GLY A 14 7.434 -3.333 4.039 1.00 0.00 N ATOM 172 CA GLY A 14 7.516 -1.931 4.383 1.00 0.00 C ATOM 173 C GLY A 14 6.321 -1.134 3.899 1.00 0.00 C ATOM 174 O GLY A 14 6.337 0.097 3.932 1.00 0.00 O ATOM 0 H GLY A 14 7.243 -3.950 4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.598 -1.832 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.425 -1.509 3.954 1.00 0.00 H new ATOM 178 N CYS A 15 5.274 -1.823 3.463 1.00 0.00 N ATOM 179 CA CYS A 15 4.078 -1.156 2.992 1.00 0.00 C ATOM 180 C CYS A 15 2.849 -1.744 3.647 1.00 0.00 C ATOM 181 O CYS A 15 2.802 -2.923 3.993 1.00 0.00 O ATOM 182 CB CYS A 15 3.929 -1.251 1.476 1.00 0.00 C ATOM 183 SG CYS A 15 5.225 -0.395 0.523 1.00 0.00 S ATOM 0 H CYS A 15 5.234 -2.842 3.428 1.00 0.00 H new ATOM 0 HA CYS A 15 4.176 -0.105 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.924 -2.303 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.960 -0.840 1.194 1.00 0.00 H new ATOM 188 N THR A 16 1.859 -0.904 3.802 1.00 0.00 N ATOM 189 CA THR A 16 0.599 -1.292 4.402 1.00 0.00 C ATOM 190 C THR A 16 -0.553 -0.728 3.587 1.00 0.00 C ATOM 191 O THR A 16 -0.437 0.347 2.992 1.00 0.00 O ATOM 192 CB THR A 16 0.508 -0.847 5.879 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.835 -0.976 6.359 1.00 0.00 O ATOM 194 CG2 THR A 16 0.993 0.583 6.056 1.00 0.00 C ATOM 0 H THR A 16 1.899 0.074 3.516 1.00 0.00 H new ATOM 0 HA THR A 16 0.537 -2.380 4.396 1.00 0.00 H new ATOM 0 HB THR A 16 1.157 -1.499 6.463 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.876 -0.692 7.296 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.916 0.866 7.106 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.032 0.657 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.379 1.253 5.454 1.00 0.00 H new ATOM 202 N CYS A 17 -1.642 -1.475 3.530 1.00 0.00 N ATOM 203 CA CYS A 17 -2.810 -1.084 2.755 1.00 0.00 C ATOM 204 C CYS A 17 -3.656 -0.049 3.479 1.00 0.00 C ATOM 205 O CYS A 17 -4.814 -0.298 3.806 1.00 0.00 O ATOM 206 CB CYS A 17 -3.657 -2.304 2.440 1.00 0.00 C ATOM 207 SG CYS A 17 -4.711 -2.103 0.974 1.00 0.00 S ATOM 0 H CYS A 17 -1.743 -2.366 4.017 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.450 -0.632 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.001 -3.162 2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.286 -2.530 3.301 1.00 0.00 H new ATOM 212 N ASP A 18 -3.081 1.113 3.715 1.00 0.00 N ATOM 213 CA ASP A 18 -3.820 2.186 4.388 1.00 0.00 C ATOM 214 C ASP A 18 -4.805 2.848 3.419 1.00 0.00 C ATOM 215 O ASP A 18 -6.015 2.807 3.642 1.00 0.00 O ATOM 216 CB ASP A 18 -2.895 3.245 5.006 1.00 0.00 C ATOM 217 CG ASP A 18 -2.212 2.781 6.276 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.848 2.267 7.191 1.00 0.00 O ATOM 219 OD2 ASP A 18 -0.908 2.981 6.349 1.00 0.00 O ATOM 0 H ASP A 18 -2.121 1.346 3.460 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.371 1.723 5.207 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.136 3.524 4.275 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.475 4.142 5.221 1.00 0.00 H new ATOM 224 N PRO A 19 -4.323 3.457 2.315 1.00 0.00 N ATOM 225 CA PRO A 19 -5.188 4.093 1.339 1.00 0.00 C ATOM 226 C PRO A 19 -5.612 3.127 0.243 1.00 0.00 C ATOM 227 O PRO A 19 -5.220 3.276 -0.913 1.00 0.00 O ATOM 228 CB PRO A 19 -4.308 5.195 0.773 1.00 0.00 C ATOM 229 CG PRO A 19 -2.912 4.664 0.861 1.00 0.00 C ATOM 230 CD PRO A 19 -2.911 3.572 1.908 1.00 0.00 C ATOM 0 HA PRO A 19 -6.119 4.455 1.775 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.578 5.425 -0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.415 6.117 1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.589 4.272 -0.103 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.216 5.457 1.133 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.536 2.632 1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.273 3.832 2.753 1.00 0.00 H new ATOM 238 N TRP A 20 -6.402 2.136 0.630 1.00 0.00 N ATOM 239 CA TRP A 20 -6.899 1.111 -0.287 1.00 0.00 C ATOM 240 C TRP A 20 -7.462 1.750 -1.554 1.00 0.00 C ATOM 241 O TRP A 20 -8.116 2.794 -1.505 1.00 0.00 O ATOM 242 CB TRP A 20 -7.978 0.275 0.408 1.00 0.00 C ATOM 243 CG TRP A 20 -8.450 -0.939 -0.360 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.040 -2.230 -0.185 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.416 -0.976 -1.424 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.700 -3.061 -1.057 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.546 -2.317 -1.828 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.184 -0.009 -2.072 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.411 -2.712 -2.844 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.039 -0.400 -3.085 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.149 -1.741 -3.460 1.00 0.00 C ATOM 0 H TRP A 20 -6.720 2.017 1.592 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.070 0.463 -0.571 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.594 -0.053 1.374 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.838 0.915 0.608 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.303 -2.551 0.536 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.578 -4.072 -1.119 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.112 1.030 -1.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.496 -3.749 -3.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.632 0.344 -3.595 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.830 -2.016 -4.252 1.00 0.00 H new ATOM 262 N PRO A 21 -7.197 1.132 -2.706 1.00 0.00 N ATOM 263 CA PRO A 21 -6.428 -0.101 -2.788 1.00 0.00 C ATOM 264 C PRO A 21 -4.945 0.149 -3.062 1.00 0.00 C ATOM 265 O PRO A 21 -4.367 -0.429 -3.986 1.00 0.00 O ATOM 266 CB PRO A 21 -7.110 -0.784 -3.969 1.00 0.00 C ATOM 267 CG PRO A 21 -7.478 0.336 -4.892 1.00 0.00 C ATOM 268 CD PRO A 21 -7.641 1.573 -4.036 1.00 0.00 C ATOM 0 HA PRO A 21 -6.422 -0.680 -1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.442 -1.495 -4.455 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.991 -1.341 -3.650 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.704 0.486 -5.645 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.402 0.110 -5.425 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.036 2.400 -4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.675 1.917 -4.020 1.00 0.00 H new ATOM 276 N VAL A 22 -4.342 1.026 -2.271 1.00 0.00 N ATOM 277 CA VAL A 22 -2.932 1.378 -2.447 1.00 0.00 C ATOM 278 C VAL A 22 -2.126 1.172 -1.161 1.00 0.00 C ATOM 279 O VAL A 22 -2.635 1.339 -0.056 1.00 0.00 O ATOM 280 CB VAL A 22 -2.780 2.850 -2.912 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.332 3.176 -3.252 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.681 3.137 -4.106 1.00 0.00 C ATOM 0 H VAL A 22 -4.804 1.509 -1.500 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.538 0.711 -3.214 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.086 3.490 -2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.259 4.215 -3.574 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.708 3.025 -2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.991 2.522 -4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.557 4.175 -4.414 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.411 2.479 -4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.720 2.963 -3.828 1.00 0.00 H new ATOM 292 N CYS A 23 -0.861 0.807 -1.327 1.00 0.00 N ATOM 293 CA CYS A 23 0.048 0.577 -0.207 1.00 0.00 C ATOM 294 C CYS A 23 0.771 1.866 0.191 1.00 0.00 C ATOM 295 O CYS A 23 1.023 2.738 -0.641 1.00 0.00 O ATOM 296 CB CYS A 23 1.092 -0.474 -0.598 1.00 0.00 C ATOM 297 SG CYS A 23 0.439 -2.146 -0.907 1.00 0.00 S ATOM 0 H CYS A 23 -0.434 0.661 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.543 0.228 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.608 -0.132 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.837 -0.534 0.195 1.00 0.00 H new ATOM 302 N THR A 24 1.124 1.957 1.464 1.00 0.00 N ATOM 303 CA THR A 24 1.846 3.106 1.996 1.00 0.00 C ATOM 304 C THR A 24 3.148 2.658 2.645 1.00 0.00 C ATOM 305 O THR A 24 3.159 1.740 3.465 1.00 0.00 O ATOM 306 CB THR A 24 1.009 3.884 3.029 1.00 0.00 C ATOM 307 OG1 THR A 24 0.078 3.004 3.671 1.00 0.00 O ATOM 308 CG2 THR A 24 0.266 5.036 2.376 1.00 0.00 C ATOM 0 H THR A 24 0.919 1.238 2.158 1.00 0.00 H new ATOM 0 HA THR A 24 2.056 3.769 1.156 1.00 0.00 H new ATOM 0 HB THR A 24 1.689 4.296 3.774 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.028 3.268 4.609 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.316 5.567 3.129 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.983 5.721 1.922 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.403 4.649 1.607 1.00 0.00 H new ATOM 316 N ARG A 25 4.228 3.315 2.269 1.00 0.00 N ATOM 317 CA ARG A 25 5.547 3.022 2.790 1.00 0.00 C ATOM 318 C ARG A 25 6.058 4.251 3.515 1.00 0.00 C ATOM 319 O ARG A 25 6.160 5.321 2.918 1.00 0.00 O ATOM 320 CB ARG A 25 6.480 2.642 1.636 1.00 0.00 C ATOM 321 CG ARG A 25 7.853 2.146 2.059 1.00 0.00 C ATOM 322 CD ARG A 25 8.343 1.057 1.114 1.00 0.00 C ATOM 323 NE ARG A 25 8.281 1.471 -0.292 1.00 0.00 N ATOM 324 CZ ARG A 25 8.221 0.619 -1.321 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.168 -0.692 -1.106 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.188 1.083 -2.567 1.00 0.00 N ATOM 0 H ARG A 25 4.213 4.074 1.587 1.00 0.00 H new ATOM 0 HA ARG A 25 5.508 2.184 3.486 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.998 1.868 1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.607 3.511 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.560 2.976 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.808 1.759 3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.370 0.794 1.368 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.740 0.160 1.253 1.00 0.00 H new ATOM 0 HE ARG A 25 8.284 2.470 -0.497 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.173 -1.053 -0.152 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.122 -1.337 -1.895 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.208 2.088 -2.737 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.142 0.433 -3.352 1.00 0.00 H new ATOM 340 N ASN A 26 6.335 4.092 4.801 1.00 0.00 N ATOM 341 CA ASN A 26 6.807 5.191 5.649 1.00 0.00 C ATOM 342 C ASN A 26 5.780 6.327 5.653 1.00 0.00 C ATOM 343 O ASN A 26 6.117 7.508 5.608 1.00 0.00 O ATOM 344 CB ASN A 26 8.178 5.698 5.184 1.00 0.00 C ATOM 345 CG ASN A 26 8.956 6.373 6.301 1.00 0.00 C ATOM 346 OD1 ASN A 26 8.479 6.351 7.458 1.00 0.00 O flip ATOM 347 ND2 ASN A 26 10.055 6.898 6.024 1.00 0.00 N flip ATOM 0 H ASN A 26 6.241 3.202 5.291 1.00 0.00 H new ATOM 0 HA ASN A 26 6.921 4.817 6.667 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.759 4.862 4.795 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.043 6.402 4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.397 6.888 5.063 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.610 7.337 6.759 1.00 0.00 H new ATOM 354 N GLY A 27 4.507 5.938 5.707 1.00 0.00 N ATOM 355 CA GLY A 27 3.417 6.901 5.722 1.00 0.00 C ATOM 356 C GLY A 27 3.249 7.648 4.412 1.00 0.00 C ATOM 357 O GLY A 27 2.731 8.763 4.393 1.00 0.00 O ATOM 0 H GLY A 27 4.210 4.963 5.741 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.488 6.382 5.956 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.590 7.621 6.522 1.00 0.00 H new ATOM 361 N LEU A 28 3.670 7.034 3.317 1.00 0.00 N ATOM 362 CA LEU A 28 3.560 7.648 1.999 1.00 0.00 C ATOM 363 C LEU A 28 3.263 6.586 0.948 1.00 0.00 C ATOM 364 O LEU A 28 3.887 5.530 0.939 1.00 0.00 O ATOM 365 CB LEU A 28 4.859 8.380 1.636 1.00 0.00 C ATOM 366 CG LEU A 28 5.162 9.639 2.452 1.00 0.00 C ATOM 367 CD1 LEU A 28 6.561 10.148 2.140 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.130 10.720 2.168 1.00 0.00 C ATOM 0 H LEU A 28 4.093 6.106 3.314 1.00 0.00 H new ATOM 0 HA LEU A 28 2.743 8.369 2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.691 7.685 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.818 8.654 0.582 1.00 0.00 H new ATOM 0 HG LEU A 28 5.112 9.384 3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.762 11.044 2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.292 9.379 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.633 10.387 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.361 11.608 2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.150 10.973 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.138 10.355 2.436 1.00 0.00 H new ATOM 380 N PRO A 29 2.301 6.841 0.050 1.00 0.00 N ATOM 381 CA PRO A 29 1.921 5.894 -1.007 1.00 0.00 C ATOM 382 C PRO A 29 2.972 5.794 -2.111 1.00 0.00 C ATOM 383 O PRO A 29 2.655 5.848 -3.298 1.00 0.00 O ATOM 384 CB PRO A 29 0.615 6.470 -1.568 1.00 0.00 C ATOM 385 CG PRO A 29 0.223 7.577 -0.642 1.00 0.00 C ATOM 386 CD PRO A 29 1.494 8.063 -0.013 1.00 0.00 C ATOM 0 HA PRO A 29 1.820 4.882 -0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.756 6.842 -2.583 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.161 5.706 -1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.275 8.380 -1.184 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.476 7.222 0.116 1.00 0.00 H new ATOM 0 HD2 PRO A 29 1.974 8.836 -0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.321 8.487 0.976 1.00 0.00 H new ATOM 394 N VAL A 30 4.222 5.648 -1.710 1.00 0.00 N ATOM 395 CA VAL A 30 5.327 5.547 -2.648 1.00 0.00 C ATOM 396 C VAL A 30 5.807 4.099 -2.752 1.00 0.00 C ATOM 397 O VAL A 30 7.003 3.817 -2.857 1.00 0.00 O ATOM 398 CB VAL A 30 6.506 6.467 -2.239 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.470 6.672 -3.402 1.00 0.00 C ATOM 400 CG2 VAL A 30 5.994 7.808 -1.734 1.00 0.00 C ATOM 0 H VAL A 30 4.500 5.596 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 30 4.964 5.876 -3.622 1.00 0.00 H new ATOM 0 HB VAL A 30 7.047 5.975 -1.430 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.287 7.321 -3.087 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.872 5.709 -3.715 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.941 7.133 -4.236 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.838 8.437 -1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.422 8.299 -2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.354 7.650 -0.866 1.00 0.00 H new