USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 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= 0.795 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.679 USER MOD Single : A 1 CYS N :NH3+ -178:sc=-0.00317 (180deg=-0.0373) 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 -81:sc= 0.828 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0348 F(o=-5.7!,f=-0.035) USER MOD Single : A 16 THR OG1 : rot -105:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot 124:sc= -1.42 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.131 F(o=-2.3!,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.284 2.913 -2.825 1.00 0.00 N ATOM 2 CA CYS A 1 5.403 1.469 -2.902 1.00 0.00 C ATOM 3 C CYS A 1 5.250 1.031 -4.342 1.00 0.00 C ATOM 4 O CYS A 1 5.949 0.141 -4.806 1.00 0.00 O ATOM 5 CB CYS A 1 4.358 0.779 -2.022 1.00 0.00 C ATOM 6 SG CYS A 1 4.518 1.163 -0.249 1.00 0.00 S ATOM 0 H3 CYS A 1 5.422 3.221 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 1 6.387 1.179 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.363 1.071 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.437 -0.299 -2.159 1.00 0.00 H new ATOM 11 N GLY A 2 4.331 1.686 -5.041 1.00 0.00 N ATOM 12 CA GLY A 2 4.085 1.372 -6.434 1.00 0.00 C ATOM 13 C GLY A 2 3.022 0.313 -6.602 1.00 0.00 C ATOM 14 O GLY A 2 2.310 0.284 -7.607 1.00 0.00 O ATOM 0 H GLY A 2 3.749 2.434 -4.664 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.780 2.277 -6.960 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.011 1.031 -6.897 1.00 0.00 H new ATOM 18 N GLU A 3 2.920 -0.555 -5.616 1.00 0.00 N ATOM 19 CA GLU A 3 1.949 -1.637 -5.654 1.00 0.00 C ATOM 20 C GLU A 3 0.617 -1.226 -5.050 1.00 0.00 C ATOM 21 O GLU A 3 0.495 -0.195 -4.378 1.00 0.00 O ATOM 22 CB GLU A 3 2.460 -2.884 -4.933 1.00 0.00 C ATOM 23 CG GLU A 3 3.392 -3.762 -5.762 1.00 0.00 C ATOM 24 CD GLU A 3 4.798 -3.205 -5.885 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.989 -2.220 -6.621 1.00 0.00 O ATOM 26 OE2 GLU A 3 5.708 -3.753 -5.225 1.00 0.00 O ATOM 0 H GLU A 3 3.498 -0.535 -4.776 1.00 0.00 H new ATOM 0 HA GLU A 3 1.802 -1.871 -6.708 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.983 -2.575 -4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.604 -3.481 -4.618 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.441 -4.753 -5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.970 -3.886 -6.759 1.00 0.00 H new ATOM 33 N THR A 4 -0.370 -2.068 -5.289 1.00 0.00 N ATOM 34 CA THR A 4 -1.715 -1.868 -4.789 1.00 0.00 C ATOM 35 C THR A 4 -2.095 -3.015 -3.856 1.00 0.00 C ATOM 36 O THR A 4 -1.330 -3.967 -3.694 1.00 0.00 O ATOM 37 CB THR A 4 -2.723 -1.773 -5.951 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.472 -2.817 -6.903 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.633 -0.420 -6.641 1.00 0.00 C ATOM 0 H THR A 4 -0.259 -2.918 -5.841 1.00 0.00 H new ATOM 0 HA THR A 4 -1.744 -0.929 -4.236 1.00 0.00 H new ATOM 0 HB THR A 4 -3.727 -1.886 -5.541 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.117 -2.752 -7.638 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.354 -0.379 -7.457 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.852 0.370 -5.923 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.628 -0.280 -7.038 1.00 0.00 H new ATOM 47 N CYS A 5 -3.257 -2.923 -3.231 1.00 0.00 N ATOM 48 CA CYS A 5 -3.694 -3.959 -2.306 1.00 0.00 C ATOM 49 C CYS A 5 -5.209 -4.076 -2.264 1.00 0.00 C ATOM 50 O CYS A 5 -5.829 -3.802 -1.244 1.00 0.00 O ATOM 51 CB CYS A 5 -3.160 -3.667 -0.906 1.00 0.00 C ATOM 52 SG CYS A 5 -3.461 -1.962 -0.348 1.00 0.00 S ATOM 0 H CYS A 5 -3.911 -2.149 -3.345 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.295 -4.909 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.621 -4.358 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.088 -3.862 -0.888 1.00 0.00 H new ATOM 57 N PHE A 6 -5.803 -4.501 -3.368 1.00 0.00 N ATOM 58 CA PHE A 6 -7.253 -4.668 -3.441 1.00 0.00 C ATOM 59 C PHE A 6 -7.739 -5.660 -2.383 1.00 0.00 C ATOM 60 O PHE A 6 -8.883 -5.607 -1.943 1.00 0.00 O ATOM 61 CB PHE A 6 -7.677 -5.147 -4.830 1.00 0.00 C ATOM 62 CG PHE A 6 -7.510 -4.114 -5.915 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.261 -3.593 -6.220 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.608 -3.671 -6.634 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.113 -2.649 -7.218 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.466 -2.727 -7.634 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.217 -2.215 -7.926 1.00 0.00 C ATOM 0 H PHE A 6 -5.307 -4.737 -4.227 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.708 -3.696 -3.250 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.094 -6.030 -5.091 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.722 -5.454 -4.793 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.394 -3.929 -5.671 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.587 -4.068 -6.411 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.135 -2.251 -7.444 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.331 -2.390 -8.186 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.104 -1.477 -8.706 1.00 0.00 H new ATOM 77 N THR A 7 -6.856 -6.560 -1.983 1.00 0.00 N ATOM 78 CA THR A 7 -7.176 -7.566 -0.984 1.00 0.00 C ATOM 79 C THR A 7 -6.897 -7.079 0.435 1.00 0.00 C ATOM 80 O THR A 7 -7.030 -7.834 1.397 1.00 0.00 O ATOM 81 CB THR A 7 -6.351 -8.826 -1.234 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.990 -8.463 -1.514 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.926 -9.616 -2.395 1.00 0.00 C ATOM 0 H THR A 7 -5.902 -6.614 -2.340 1.00 0.00 H new ATOM 0 HA THR A 7 -8.242 -7.776 -1.073 1.00 0.00 H new ATOM 0 HB THR A 7 -6.383 -9.451 -0.341 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.465 -8.500 -0.687 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.326 -10.511 -2.559 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.952 -9.904 -2.166 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.914 -9.001 -3.295 1.00 0.00 H new ATOM 91 N GLY A 8 -6.493 -5.825 0.552 1.00 0.00 N ATOM 92 CA GLY A 8 -6.184 -5.260 1.853 1.00 0.00 C ATOM 93 C GLY A 8 -4.919 -5.857 2.428 1.00 0.00 C ATOM 94 O GLY A 8 -4.780 -6.016 3.639 1.00 0.00 O ATOM 0 H GLY A 8 -6.372 -5.184 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.070 -4.180 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.015 -5.438 2.535 1.00 0.00 H new ATOM 98 N THR A 9 -3.999 -6.191 1.541 1.00 0.00 N ATOM 99 CA THR A 9 -2.731 -6.784 1.916 1.00 0.00 C ATOM 100 C THR A 9 -1.668 -6.394 0.903 1.00 0.00 C ATOM 101 O THR A 9 -1.902 -6.467 -0.302 1.00 0.00 O ATOM 102 CB THR A 9 -2.838 -8.321 1.985 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.899 -8.772 1.127 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.092 -8.791 3.411 1.00 0.00 C ATOM 0 H THR A 9 -4.112 -6.057 0.536 1.00 0.00 H new ATOM 0 HA THR A 9 -2.457 -6.413 2.904 1.00 0.00 H new ATOM 0 HB THR A 9 -1.891 -8.745 1.651 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.963 -9.749 1.172 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.163 -9.879 3.428 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.270 -8.471 4.052 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.025 -8.361 3.775 1.00 0.00 H new ATOM 112 N CYS A 10 -0.516 -5.962 1.383 1.00 0.00 N ATOM 113 CA CYS A 10 0.551 -5.552 0.490 1.00 0.00 C ATOM 114 C CYS A 10 1.531 -6.671 0.260 1.00 0.00 C ATOM 115 O CYS A 10 1.880 -7.423 1.168 1.00 0.00 O ATOM 116 CB CYS A 10 1.296 -4.329 1.015 1.00 0.00 C ATOM 117 SG CYS A 10 1.976 -3.291 -0.314 1.00 0.00 S ATOM 0 H CYS A 10 -0.297 -5.886 2.376 1.00 0.00 H new ATOM 0 HA CYS A 10 0.078 -5.289 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.619 -3.732 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.107 -4.656 1.665 1.00 0.00 H new ATOM 122 N TYR A 11 1.971 -6.742 -0.970 1.00 0.00 N ATOM 123 CA TYR A 11 2.937 -7.725 -1.396 1.00 0.00 C ATOM 124 C TYR A 11 4.333 -7.157 -1.204 1.00 0.00 C ATOM 125 O TYR A 11 5.302 -7.887 -0.996 1.00 0.00 O ATOM 126 CB TYR A 11 2.688 -8.084 -2.859 1.00 0.00 C ATOM 127 CG TYR A 11 1.576 -9.093 -3.064 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.316 -8.898 -2.507 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.788 -10.243 -3.814 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.697 -9.819 -2.692 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.779 -11.168 -4.003 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.461 -10.952 -3.440 1.00 0.00 C ATOM 133 OH TYR A 11 -1.467 -11.871 -3.627 1.00 0.00 O ATOM 0 H TYR A 11 1.666 -6.113 -1.713 1.00 0.00 H new ATOM 0 HA TYR A 11 2.842 -8.634 -0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.446 -7.175 -3.410 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.609 -8.481 -3.287 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.127 -8.011 -1.920 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.758 -10.417 -4.257 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.669 -9.652 -2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.961 -12.057 -4.589 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.136 -12.610 -4.179 1.00 0.00 H new ATOM 143 N THR A 12 4.412 -5.835 -1.267 1.00 0.00 N ATOM 144 CA THR A 12 5.665 -5.128 -1.093 1.00 0.00 C ATOM 145 C THR A 12 5.971 -4.955 0.387 1.00 0.00 C ATOM 146 O THR A 12 5.111 -4.515 1.157 1.00 0.00 O ATOM 147 CB THR A 12 5.599 -3.738 -1.741 1.00 0.00 C ATOM 148 OG1 THR A 12 4.671 -3.761 -2.826 1.00 0.00 O ATOM 149 CG2 THR A 12 6.969 -3.304 -2.241 1.00 0.00 C ATOM 0 H THR A 12 3.611 -5.228 -1.440 1.00 0.00 H new ATOM 0 HA THR A 12 6.448 -5.717 -1.570 1.00 0.00 H new ATOM 0 HB THR A 12 5.268 -3.021 -0.990 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.102 -4.146 -3.617 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.894 -2.316 -2.696 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.667 -3.267 -1.404 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.329 -4.018 -2.982 1.00 0.00 H new ATOM 157 N ASN A 13 7.190 -5.286 0.780 1.00 0.00 N ATOM 158 CA ASN A 13 7.595 -5.148 2.171 1.00 0.00 C ATOM 159 C ASN A 13 7.709 -3.681 2.533 1.00 0.00 C ATOM 160 O ASN A 13 7.942 -2.821 1.673 1.00 0.00 O ATOM 161 CB ASN A 13 8.917 -5.865 2.441 1.00 0.00 C ATOM 162 CG ASN A 13 9.280 -5.919 3.916 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.388 -5.690 4.764 1.00 0.00 O flip ATOM 164 ND2 ASN A 13 10.451 -6.213 4.225 1.00 0.00 N flip ATOM 0 H ASN A 13 7.914 -5.650 0.160 1.00 0.00 H new ATOM 0 HA ASN A 13 6.831 -5.614 2.794 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.858 -6.881 2.051 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.714 -5.360 1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.142 -6.391 3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.719 -6.276 5.207 1.00 0.00 H new ATOM 171 N GLY A 14 7.542 -3.415 3.806 1.00 0.00 N ATOM 172 CA GLY A 14 7.613 -2.067 4.319 1.00 0.00 C ATOM 173 C GLY A 14 6.461 -1.209 3.838 1.00 0.00 C ATOM 174 O GLY A 14 6.574 0.015 3.786 1.00 0.00 O ATOM 0 H GLY A 14 7.354 -4.124 4.514 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.613 -2.095 5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.555 -1.613 4.012 1.00 0.00 H new ATOM 178 N CYS A 15 5.345 -1.844 3.498 1.00 0.00 N ATOM 179 CA CYS A 15 4.175 -1.123 3.036 1.00 0.00 C ATOM 180 C CYS A 15 2.934 -1.632 3.738 1.00 0.00 C ATOM 181 O CYS A 15 2.884 -2.770 4.203 1.00 0.00 O ATOM 182 CB CYS A 15 3.999 -1.248 1.524 1.00 0.00 C ATOM 183 SG CYS A 15 5.348 -0.513 0.545 1.00 0.00 S ATOM 0 H CYS A 15 5.230 -2.857 3.535 1.00 0.00 H new ATOM 0 HA CYS A 15 4.322 -0.070 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.913 -2.304 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.060 -0.773 1.239 1.00 0.00 H new ATOM 188 N THR A 16 1.941 -0.778 3.812 1.00 0.00 N ATOM 189 CA THR A 16 0.687 -1.106 4.457 1.00 0.00 C ATOM 190 C THR A 16 -0.479 -0.637 3.604 1.00 0.00 C ATOM 191 O THR A 16 -0.382 0.374 2.903 1.00 0.00 O ATOM 192 CB THR A 16 0.601 -0.501 5.875 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.714 -0.676 6.414 1.00 0.00 O ATOM 194 CG2 THR A 16 0.972 0.976 5.870 1.00 0.00 C ATOM 0 H THR A 16 1.977 0.166 3.427 1.00 0.00 H new ATOM 0 HA THR A 16 0.637 -2.190 4.561 1.00 0.00 H new ATOM 0 HB THR A 16 1.317 -1.028 6.506 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.196 0.177 6.383 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.902 1.372 6.883 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.992 1.094 5.504 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.288 1.521 5.219 1.00 0.00 H new ATOM 202 N CYS A 17 -1.564 -1.387 3.650 1.00 0.00 N ATOM 203 CA CYS A 17 -2.752 -1.075 2.874 1.00 0.00 C ATOM 204 C CYS A 17 -3.607 -0.034 3.576 1.00 0.00 C ATOM 205 O CYS A 17 -4.743 -0.300 3.962 1.00 0.00 O ATOM 206 CB CYS A 17 -3.569 -2.334 2.634 1.00 0.00 C ATOM 207 SG CYS A 17 -4.712 -2.199 1.229 1.00 0.00 S ATOM 0 H CYS A 17 -1.648 -2.226 4.223 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.429 -0.666 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.891 -3.170 2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.138 -2.565 3.534 1.00 0.00 H new ATOM 212 N ASP A 18 -3.051 1.147 3.742 1.00 0.00 N ATOM 213 CA ASP A 18 -3.780 2.230 4.402 1.00 0.00 C ATOM 214 C ASP A 18 -4.759 2.906 3.438 1.00 0.00 C ATOM 215 O ASP A 18 -5.967 2.886 3.673 1.00 0.00 O ATOM 216 CB ASP A 18 -2.830 3.256 5.033 1.00 0.00 C ATOM 217 CG ASP A 18 -2.416 2.876 6.442 1.00 0.00 C ATOM 218 OD1 ASP A 18 -1.866 1.802 6.673 1.00 0.00 O ATOM 219 OD2 ASP A 18 -2.675 3.757 7.394 1.00 0.00 O ATOM 0 H ASP A 18 -2.108 1.389 3.436 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.358 1.783 5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.941 3.354 4.410 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.315 4.232 5.051 1.00 0.00 H new ATOM 224 N PRO A 19 -4.279 3.501 2.328 1.00 0.00 N ATOM 225 CA PRO A 19 -5.148 4.145 1.359 1.00 0.00 C ATOM 226 C PRO A 19 -5.631 3.167 0.298 1.00 0.00 C ATOM 227 O PRO A 19 -5.294 3.299 -0.879 1.00 0.00 O ATOM 228 CB PRO A 19 -4.249 5.201 0.744 1.00 0.00 C ATOM 229 CG PRO A 19 -2.875 4.617 0.797 1.00 0.00 C ATOM 230 CD PRO A 19 -2.869 3.590 1.908 1.00 0.00 C ATOM 0 HA PRO A 19 -6.054 4.550 1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.545 5.422 -0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.302 6.137 1.300 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.616 4.155 -0.156 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.134 5.393 0.987 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.497 2.627 1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.227 3.900 2.733 1.00 0.00 H new ATOM 238 N TRP A 20 -6.405 2.183 0.736 1.00 0.00 N ATOM 239 CA TRP A 20 -6.948 1.150 -0.144 1.00 0.00 C ATOM 240 C TRP A 20 -7.567 1.779 -1.388 1.00 0.00 C ATOM 241 O TRP A 20 -8.214 2.827 -1.318 1.00 0.00 O ATOM 242 CB TRP A 20 -7.992 0.318 0.606 1.00 0.00 C ATOM 243 CG TRP A 20 -8.485 -0.910 -0.129 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.049 -2.198 0.032 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.501 -0.966 -1.146 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.740 -3.040 -0.806 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.630 -2.310 -1.538 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.311 -0.012 -1.762 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.538 -2.722 -2.511 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.208 -0.419 -2.730 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.317 -1.765 -3.094 1.00 0.00 C ATOM 0 H TRP A 20 -6.676 2.076 1.713 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.134 0.496 -0.458 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.567 0.005 1.560 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.847 0.955 0.832 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.274 -2.507 0.718 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.608 -4.049 -0.870 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.238 1.030 -1.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.622 -3.761 -2.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.836 0.314 -3.214 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.031 -2.053 -3.851 1.00 0.00 H new ATOM 262 N PRO A 21 -7.357 1.151 -2.545 1.00 0.00 N ATOM 263 CA PRO A 21 -6.598 -0.086 -2.650 1.00 0.00 C ATOM 264 C PRO A 21 -5.124 0.148 -2.978 1.00 0.00 C ATOM 265 O PRO A 21 -4.589 -0.436 -3.922 1.00 0.00 O ATOM 266 CB PRO A 21 -7.327 -0.772 -3.801 1.00 0.00 C ATOM 267 CG PRO A 21 -7.725 0.344 -4.714 1.00 0.00 C ATOM 268 CD PRO A 21 -7.862 1.582 -3.857 1.00 0.00 C ATOM 0 HA PRO A 21 -6.562 -0.658 -1.723 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.681 -1.488 -4.309 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.198 -1.324 -3.446 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.976 0.493 -5.492 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.665 0.116 -5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.281 2.413 -4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.898 1.916 -3.798 1.00 0.00 H new ATOM 276 N VAL A 22 -4.477 1.017 -2.210 1.00 0.00 N ATOM 277 CA VAL A 22 -3.070 1.346 -2.443 1.00 0.00 C ATOM 278 C VAL A 22 -2.220 1.158 -1.179 1.00 0.00 C ATOM 279 O VAL A 22 -2.696 1.335 -0.060 1.00 0.00 O ATOM 280 CB VAL A 22 -2.917 2.805 -2.948 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.481 3.101 -3.360 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.865 3.081 -4.107 1.00 0.00 C ATOM 0 H VAL A 22 -4.900 1.507 -1.422 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.711 0.657 -3.207 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.176 3.466 -2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.408 4.131 -3.709 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.821 2.960 -2.504 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.186 2.424 -4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.739 4.110 -4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.642 2.401 -4.929 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.894 2.930 -3.780 1.00 0.00 H new ATOM 292 N CYS A 23 -0.956 0.800 -1.380 1.00 0.00 N ATOM 293 CA CYS A 23 -0.005 0.591 -0.290 1.00 0.00 C ATOM 294 C CYS A 23 0.720 1.886 0.062 1.00 0.00 C ATOM 295 O CYS A 23 0.883 2.774 -0.776 1.00 0.00 O ATOM 296 CB CYS A 23 1.033 -0.454 -0.704 1.00 0.00 C ATOM 297 SG CYS A 23 0.398 -2.148 -0.888 1.00 0.00 S ATOM 0 H CYS A 23 -0.559 0.646 -2.307 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.563 0.248 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.478 -0.145 -1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.833 -0.462 0.037 1.00 0.00 H new ATOM 302 N THR A 24 1.170 1.972 1.303 1.00 0.00 N ATOM 303 CA THR A 24 1.898 3.135 1.784 1.00 0.00 C ATOM 304 C THR A 24 3.123 2.718 2.585 1.00 0.00 C ATOM 305 O THR A 24 3.033 1.907 3.506 1.00 0.00 O ATOM 306 CB THR A 24 1.008 4.036 2.658 1.00 0.00 C ATOM 307 OG1 THR A 24 -0.014 3.251 3.280 1.00 0.00 O ATOM 308 CG2 THR A 24 0.385 5.152 1.835 1.00 0.00 C ATOM 0 H THR A 24 1.042 1.241 2.003 1.00 0.00 H new ATOM 0 HA THR A 24 2.214 3.697 0.905 1.00 0.00 H new ATOM 0 HB THR A 24 1.630 4.492 3.428 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.029 3.368 4.252 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.239 5.773 2.478 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.173 5.763 1.394 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.227 4.721 1.042 1.00 0.00 H new ATOM 316 N ARG A 25 4.255 3.294 2.231 1.00 0.00 N ATOM 317 CA ARG A 25 5.510 3.032 2.902 1.00 0.00 C ATOM 318 C ARG A 25 5.748 4.144 3.909 1.00 0.00 C ATOM 319 O ARG A 25 6.129 5.248 3.528 1.00 0.00 O ATOM 320 CB ARG A 25 6.647 2.984 1.879 1.00 0.00 C ATOM 321 CG ARG A 25 7.981 2.534 2.449 1.00 0.00 C ATOM 322 CD ARG A 25 9.075 2.554 1.388 1.00 0.00 C ATOM 323 NE ARG A 25 8.717 1.780 0.190 1.00 0.00 N ATOM 324 CZ ARG A 25 8.561 0.452 0.164 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.733 -0.268 1.269 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.236 -0.155 -0.973 1.00 0.00 N ATOM 0 H ARG A 25 4.329 3.962 1.464 1.00 0.00 H new ATOM 0 HA ARG A 25 5.475 2.070 3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.365 2.310 1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.768 3.975 1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.263 3.185 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.884 1.527 2.855 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.279 3.586 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.995 2.153 1.813 1.00 0.00 H new ATOM 0 HE ARG A 25 8.578 2.291 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.985 0.192 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.612 -1.280 1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.106 0.392 -1.824 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.117 -1.168 -0.994 1.00 0.00 H new ATOM 340 N ASN A 26 5.481 3.850 5.176 1.00 0.00 N ATOM 341 CA ASN A 26 5.626 4.828 6.259 1.00 0.00 C ATOM 342 C ASN A 26 4.719 6.034 6.000 1.00 0.00 C ATOM 343 O ASN A 26 5.120 7.188 6.133 1.00 0.00 O ATOM 344 CB ASN A 26 7.085 5.269 6.421 1.00 0.00 C ATOM 345 CG ASN A 26 7.372 5.825 7.806 1.00 0.00 C ATOM 346 OD1 ASN A 26 6.471 5.762 8.672 1.00 0.00 O flip ATOM 347 ND2 ASN A 26 8.507 6.299 8.032 1.00 0.00 N flip ATOM 0 H ASN A 26 5.159 2.933 5.485 1.00 0.00 H new ATOM 0 HA ASN A 26 5.323 4.353 7.192 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.742 4.420 6.230 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.318 6.027 5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.205 6.326 7.289 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.734 6.658 8.959 1.00 0.00 H new ATOM 354 N GLY A 27 3.477 5.740 5.618 1.00 0.00 N ATOM 355 CA GLY A 27 2.502 6.781 5.340 1.00 0.00 C ATOM 356 C GLY A 27 2.755 7.524 4.039 1.00 0.00 C ATOM 357 O GLY A 27 2.241 8.624 3.838 1.00 0.00 O ATOM 0 H GLY A 27 3.127 4.790 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.508 6.335 5.306 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.503 7.496 6.163 1.00 0.00 H new ATOM 361 N LEU A 28 3.529 6.924 3.148 1.00 0.00 N ATOM 362 CA LEU A 28 3.834 7.540 1.862 1.00 0.00 C ATOM 363 C LEU A 28 3.565 6.553 0.734 1.00 0.00 C ATOM 364 O LEU A 28 4.011 5.412 0.789 1.00 0.00 O ATOM 365 CB LEU A 28 5.297 7.992 1.816 1.00 0.00 C ATOM 366 CG LEU A 28 5.695 9.045 2.854 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.194 9.288 2.815 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.940 10.345 2.612 1.00 0.00 C ATOM 0 H LEU A 28 3.959 6.010 3.290 1.00 0.00 H new ATOM 0 HA LEU A 28 3.193 8.413 1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.934 7.117 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.505 8.390 0.823 1.00 0.00 H new ATOM 0 HG LEU A 28 5.430 8.671 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.460 10.039 3.559 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.719 8.358 3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.480 9.641 1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.235 11.082 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.175 10.723 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.868 10.162 2.687 1.00 0.00 H new ATOM 380 N PRO A 29 2.823 6.964 -0.304 1.00 0.00 N ATOM 381 CA PRO A 29 2.488 6.098 -1.447 1.00 0.00 C ATOM 382 C PRO A 29 3.688 5.812 -2.351 1.00 0.00 C ATOM 383 O PRO A 29 3.596 5.884 -3.574 1.00 0.00 O ATOM 384 CB PRO A 29 1.425 6.895 -2.212 1.00 0.00 C ATOM 385 CG PRO A 29 1.039 8.028 -1.317 1.00 0.00 C ATOM 386 CD PRO A 29 2.234 8.298 -0.451 1.00 0.00 C ATOM 0 HA PRO A 29 2.149 5.118 -1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.819 7.263 -3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.563 6.271 -2.446 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.771 8.910 -1.898 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.170 7.769 -0.712 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.926 8.998 -0.920 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.951 8.725 0.511 1.00 0.00 H new ATOM 394 N VAL A 30 4.809 5.485 -1.736 1.00 0.00 N ATOM 395 CA VAL A 30 6.034 5.190 -2.460 1.00 0.00 C ATOM 396 C VAL A 30 6.307 3.675 -2.470 1.00 0.00 C ATOM 397 O VAL A 30 7.410 3.200 -2.181 1.00 0.00 O ATOM 398 CB VAL A 30 7.228 5.992 -1.870 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.516 5.593 -0.430 1.00 0.00 C ATOM 400 CG2 VAL A 30 8.472 5.860 -2.741 1.00 0.00 C ATOM 0 H VAL A 30 4.897 5.416 -0.722 1.00 0.00 H new ATOM 0 HA VAL A 30 5.912 5.505 -3.496 1.00 0.00 H new ATOM 0 HB VAL A 30 6.939 7.043 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.357 6.175 -0.052 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.636 5.786 0.184 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.762 4.532 -0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.288 6.433 -2.300 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.760 4.811 -2.808 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.259 6.242 -3.740 1.00 0.00 H new TER 410 VAL A 30